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4 changes: 2 additions & 2 deletions MSSJ/MSBNK-MSSJ-MSJ00684.txt
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ACCESSION: MSBNK-MSSJ-MSJ00684
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TMS-derivative
DATE: 2021.08.26
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -9,7 +9,7 @@ COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5. Carbon at
COMMENT: DERIVATIVE_TYPE 4TMS; DERIVATIVE_FORMULA C18H40O7Si4; DERIVATIVE_MASS 481.18847 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(b) and Table 1, and Supplemental material page 3 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.027005
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4 changes: 2 additions & 2 deletions MSSJ/MSBNK-MSSJ-MSJ00702.txt
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ACCESSION: MSBNK-MSSJ-MSJ00702
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
DATE: 2021.10.04
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -9,7 +9,7 @@ COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5.
COMMENT: DERIVATIVE_TYPE 4TBDMS; DERIVATIVE_FORMULA C30H64O7Si4; DERIVATIVE_MASS 649.37627 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 8 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
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4 changes: 2 additions & 2 deletions MSSJ/MSBNK-MSSJ-MSJ00745.txt
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ACCESSION: MSBNK-MSSJ-MSJ00745
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
DATE: 2021.10.19
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -8,7 +8,7 @@ PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material page 21 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
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4 changes: 2 additions & 2 deletions MSSJ/MSBNK-MSSJ-MSJ00751.txt
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ACCESSION: MSBNK-MSSJ-MSJ00751
RECORD_TITLE: Citric acid-[5-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
RECORD_TITLE: Citric acid-[1-13C]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
DATE: 2021.09.30
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
Expand All @@ -8,7 +8,7 @@ PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: The sample analyzed is labeled with 13C at the carbon atom 5.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 22 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Citric acid-[5-13C]
CH$NAME: Citric acid-[1-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02701
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37 changes: 37 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ01510.txt
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ACCESSION: MSBNK-MSSJ-MSJ01510
RECORD_TITLE: Alprazolam; LC-ESI-QQ; MS; ESI; POSITIVE
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H13ClN4
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
PK$SPLASH: splash10-0bt9-0009000000-8320debf649e6202c1cd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
309 2069339 999
310 435750 210
311 758999 366
312 142335 69
//
37 changes: 37 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ01511.txt
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ACCESSION: MSBNK-MSSJ-MSJ01511
RECORD_TITLE: Alprazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 10 V; [M+H]+
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H13ClN4
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 309.09014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0009000000-2a0ec6373c7291c0d490
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
309 4298257 999
//
42 changes: 42 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ01512.txt
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ACCESSION: MSBNK-MSSJ-MSJ01512
RECORD_TITLE: Alprazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 20 V; [M+H]+
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H13ClN4
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 309.09014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0019000000-0bad458008c03716dd4d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
165 41857 17
206 26641 11
241 54558 23
274 129220 54
281 293192 123
309 2388503 999
//
66 changes: 66 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ01513.txt
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ACCESSION: MSBNK-MSSJ-MSJ01513
RECORD_TITLE: Alprazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 V; [M+H]+
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H13ClN4
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 309.09014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0190000000-e8a04c31ebb7dab4660f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
96 10915 16
113 11368 16
129 9791 14
138 35789 52
142 7377 11
163 12069 17
165 88628 128
171 7066 10
172 7226 10
190 8741 13
204 20548 30
205 115696 168
206 22017 32
216 13822 20
219 16724 24
224 17603 25
227 11105 16
233 19003 28
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240 22168 32
241 43943 64
246 7142 10
251 14101 20
254 11465 17
255 32223 47
264 8108 12
274 175059 254
281 689669 999
308 12833 19
309 123766 179
//
92 changes: 92 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ01514.txt
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ACCESSION: MSBNK-MSSJ-MSJ01514
RECORD_TITLE: Alprazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 40 V; [M+H]+
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H13ClN4
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 309.09014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0390000000-c00624ed89db167ed9e6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
42 17376 37
57 4779 10
66 9750 21
74 5227 11
77 45209 96
102 7959 17
103 9150 19
104 9190 20
111 81649 174
116 10387 22
127 4765 10
128 12181 26
129 41452 88
131 31288 67
138 42161 90
151 22560 48
153 6885 15
162 8188 17
163 15418 33
165 28041 60
166 6955 15
168 4760 10
172 7838 17
176 5752 12
177 30337 65
178 20571 44
189 10311 22
190 6342 13
191 17486 37
198 7581 16
203 25248 54
204 45276 96
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206 16380 35
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216 30664 65
217 10922 23
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224 22312 47
227 10750 23
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239 35894 76
240 31758 68
241 32198 68
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245 12346 26
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253 11516 24
255 16956 36
265 8171 17
274 37818 80
280 11090 24
281 226004 481
282 8445 18
309 12852 27
//
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