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Did some small modifications to follow the current MassBank format.
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@meier-rene
meier-rene committed Apr 9, 2024
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Showing 11 changed files with 55 additions and 55 deletions.
6 changes: 3 additions & 3 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0116000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0116000
RECORD_TITLE: Annotated; L-Proline; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: L-Proline; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -29,7 +29,7 @@ CH$NAME: (2S)-pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.063328530
CH$SMILES: C1CC(NC1)C(=O)O
CH$SMILES: C1C[C@H](NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:145742
Expand All @@ -55,7 +55,7 @@ MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation
MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
PK$SPLASH: splash10-00di-9300000000-9cda6f02523150d1b7d7
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
68.0494636 68.0500946 1.4886 2 0.59 0.9749 77
68.0494636 68.0500946 1.4886 2 0.59 0.9749 77
70.0651230 70.0657425 0.3197 999 0.00 0.9994 107
116.0705887 116.0707474 0.3920 437 12.21 1.0000 107
PK$NUM_PEAK: 3
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24 changes: 12 additions & 12 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0150001.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0150001
RECORD_TITLE: Annotated; Methionine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: Methionine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -59,22 +59,22 @@ PK$SPLASH: splash10-0udi-2900000000-2accdcb8caf8d1a9255d
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
56.0495888 56.0502205 0.2123 345 23.55 0.9802 32
61.0106893 61.0113297 0.4376 168 11.28 0.9751 32
74.0236162 74.0242081 1.4360 23 4.97 0.8746 32
74.0600621 74.0606537 1.2989 43 5.95 0.9465 32
85.0283420 85.0288218 1.2067 15 3.39 0.8687 26
86.0600658 86.0605325 1.8162 11 5.31 -0.1716 27
87.0263023 87.0267563 0.9905 50 7.06 0.9252 32
88.0393116 88.0397518 1.9582 16 8.42 -0.1182 29
74.0236162 74.0242081 1.4360 23 4.97 0.8746 32
74.0600621 74.0606537 1.2989 43 5.95 0.9465 32
85.0283420 85.0288218 1.2067 15 3.39 0.8687 26
86.0600658 86.0605325 1.8162 11 5.31 -0.1716 27
87.0263023 87.0267563 0.9905 50 7.06 0.9252 32
88.0393116 88.0397518 1.9582 16 8.42 -0.1182 29
102.0549898 102.0552940 0.3851 226 13.29 0.9817 32
104.0528678 104.0531540 0.1797 999 0.00 0.9835 32
109.0759731 109.0762100 1.7392 24 13.98 -0.2792 32
109.0759731 109.0762100 1.7392 24 13.98 -0.2792 32
133.0318391 133.0317612 0.2864 694 32.93 0.9762 32
150.0268814 150.0267792 1.8163 60 28.36 -0.1254 32
150.0379745 150.0378723 2.6020 16 9.40 0.4770 31
150.0268814 150.0267792 1.8163 60 28.36 -0.1254 32
150.0379745 150.0378723 2.6020 16 9.40 0.4770 31
150.0580627 150.0579605 1.0782 208 16.48 1.0000 32
150.0912735 150.0911713 1.4138 19 10.42 -0.1177 31
150.0912735 150.0911713 1.4138 19 10.42 -0.1177 31
150.1023971 150.1022949 0.6969 138 89.75 -0.2845 32
150.1277039 150.1276016 2.0269 23 11.65 0.0726 32
150.1277039 150.1276016 2.0269 23 11.65 0.0726 32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
56.049589 345.00 345
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22 changes: 11 additions & 11 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0176000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0176000
RECORD_TITLE: Annotated; Citrulline; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: Citrulline; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -59,18 +59,18 @@ MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA data
PK$SPLASH: splash10-0a4i-0900000000-184fa63f0cedfe8c22f9
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
70.0651224 70.0657419 0.2697 166 10.95 0.9454 25
87.0916345 87.0920876 2.1185 7 3.23 0.3842 19
87.0916345 87.0920876 2.1185 7 3.23 0.3842 19
113.0709465 113.0711401 0.3069 260 13.14 0.9277 25
114.0549397 114.0551221 1.1731 43 5.08 0.8846 25
115.0865807 115.0867511 0.4762 98 7.74 0.9654 25
116.0706271 116.0707858 0.9753 56 6.02 0.8346 25
130.0974589 130.0974267 2.2814 10 2.45 0.5000 23
133.0971269 133.0970480 1.9835 12 2.58 0.7414 22
141.0659281 141.0658317 2.5187 14 2.64 0.6877 23
158.1481926 158.1480852 2.7544 10 4.27 0.1136 23
114.0549397 114.0551221 1.1731 43 5.08 0.8846 25
115.0865807 115.0867511 0.4762 98 7.74 0.9654 25
116.0706271 116.0707858 0.9753 56 6.02 0.8346 25
130.0974589 130.0974267 2.2814 10 2.45 0.5000 23
133.0971269 133.0970480 1.9835 12 2.58 0.7414 22
141.0659281 141.0658317 2.5187 14 2.64 0.6877 23
158.1481926 158.1480852 2.7544 10 4.27 0.1136 23
159.0763879 159.0762799 0.2162 999 0.00 0.9492 25
176.0698443 176.0697254 1.4642 12 5.87 0.1263 19
176.1031786 176.1030597 1.1471 67 5.75 1.0000 25
176.0698443 176.0697254 1.4642 12 5.87 0.1263 19
176.1031786 176.1030597 1.1471 67 5.75 1.0000 25
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
70.065122 166.00 166
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14 changes: 7 additions & 7 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0204000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0204000
RECORD_TITLE: Annotated; AcetylCarnitine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: AcetylCarnitine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -29,7 +29,7 @@ CH$NAME: (3S)-3-acetyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C9H17NO4
CH$EXACT_MASS: 203.11575802
CH$SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
CH$SMILES: CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
CH$LINK: INCHIKEY RDHQFKQIGNGIED-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:18230
Expand All @@ -55,12 +55,12 @@ MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation
MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
PK$SPLASH: splash10-0udi-4190000000-f3f578ff47211fb3cef0
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
58.0655870 58.0662231 2.4472 3 0.78 0.9732 109
60.0808349 60.0814743 0.4294 99 5.90 0.9981 122
58.0655870 58.0662231 2.4472 3 0.78 0.9732 109
60.0808349 60.0814743 0.4294 99 5.90 0.9981 122
85.0283746 85.0288544 0.3693 394 18.73 0.9992 122
116.0704895 116.0706482 1.5301 10 13.29 0.5379 122
130.0863815 130.0863495 1.2861 13 17.90 0.5600 122
144.1018593 144.1017609 1.0194 18 2.35 0.9944 121
116.0704895 116.0706482 1.5301 10 13.29 0.5379 122
130.0863815 130.0863495 1.2861 13 17.90 0.5600 122
144.1018593 144.1017609 1.0194 18 2.35 0.9944 121
145.0495070 145.0494080 0.4088 181 11.07 0.9992 122
204.1230003 204.1228638 0.3140 999 0.00 1.0000 122
PK$NUM_PEAK: 6
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18 changes: 9 additions & 9 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0205016.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0205016
RECORD_TITLE: Annotated; Tryptophan; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: Tryptophan; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -31,7 +31,7 @@ CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.089877630
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: PUBCHEM CID:6305
Expand All @@ -58,15 +58,15 @@ MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA data
PK$SPLASH: splash10-000i-0900000000-554c8b807c558fc0380e
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
87.0440714 87.0445251 0.2907 225 121.03 0.1320 33
118.0650360 118.0651703 1.4213 12 1.80 0.9195 33
132.0808276 132.0807648 0.9570 15 2.26 0.9449 33
144.0807868 144.0806885 1.1042 25 3.19 0.9311 33
118.0650360 118.0651703 1.4213 12 1.80 0.9195 33
132.0808276 132.0807648 0.9570 15 2.26 0.9449 33
144.0807868 144.0806885 1.1042 25 3.19 0.9311 33
146.0600361 146.0599365 0.3793 159 6.39 0.9796 33
149.0233406 149.0232391 0.8187 39 20.79 0.3666 33
159.0917065 159.0915985 0.9649 37 3.56 0.9385 33
170.0599905 170.0598755 1.9705 9 2.31 0.8068 33
149.0233406 149.0232391 0.8187 39 20.79 0.3666 33
159.0917065 159.0915985 0.9649 37 3.56 0.9385 33
170.0599905 170.0598755 1.9705 9 2.31 0.8068 33
188.0706373 188.0705109 0.3366 999 0.00 0.9786 33
205.0966184 205.0964813 2.1263 34 4.45 1.0000 33
205.0966184 205.0964813 2.1263 34 4.45 1.0000 33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
118.065036 12.00 12
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2 changes: 1 addition & 1 deletion SMB_Measured/MSBNK-SMB_Measured-HSA001P0496000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0496000
RECORD_TITLE: Annotated; PC(16:0/0:0); LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: PC(16:0/0:0); LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
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4 changes: 2 additions & 2 deletions SMB_Measured/MSBNK-SMB_Measured-HSA001P0524001.txt
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ACCESSION: MSBNK-SMB_Measured-HSA001P0524001
RECORD_TITLE: Annotated; 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
RECORD_TITLE: 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -28,7 +28,7 @@ CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl ph
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C26H54NO7P
CH$EXACT_MASS: 523.36379006
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: PUBCHEM CID:497299
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6 changes: 3 additions & 3 deletions SMB_Measured/MSBNK-SMB_Measured-HSA002P0137000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA002P0137000
RECORD_TITLE: Annotated; Salicylic acid; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
RECORD_TITLE: Salicylic acid; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -56,10 +56,10 @@ MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation
MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
PK$SPLASH: splash10-0006-9300000000-0dc345b7af2c9a83ba01
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
65.9985178 65.9984665 1.0258 22 20.19 0.3949 59
65.9985178 65.9984665 1.0258 22 20.19 0.3949 59
93.0345622 93.0345459 0.2010 999 0.00 0.9974 61
137.0244267 137.0244141 0.6247 365 29.74 1.0000 61
137.0354741 137.0354614 2.4957 93 75.37 0.5934 45
137.0354741 137.0354614 2.4957 93 75.37 0.5934 45
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
93.034562 999.00 999
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4 changes: 2 additions & 2 deletions SMB_Measured/MSBNK-SMB_Measured-HSA002P0164000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA002P0164000
RECORD_TITLE: Annotated; Phenylalanine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
RECORD_TITLE: Phenylalanine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -29,7 +29,7 @@ CH$NAME: (2S)-2-amino-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.078978594
CH$SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:6140
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4 changes: 2 additions & 2 deletions SMB_Measured/MSBNK-SMB_Measured-HSA002P0180000.txt
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ACCESSION: MSBNK-SMB_Measured-HSA002P0180000
RECORD_TITLE: Annotated; Tyrosine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
RECORD_TITLE: Tyrosine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -30,7 +30,7 @@ CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389321
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
CH$SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:6057
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6 changes: 3 additions & 3 deletions SMB_Measured/MSBNK-SMB_Measured-HSA002P0203001.txt
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ACCESSION: MSBNK-SMB_Measured-HSA002P0203001
RECORD_TITLE: Annotated; Tryptophan; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
RECORD_TITLE: Tryptophan; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
Expand Down Expand Up @@ -30,7 +30,7 @@ CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.089877630
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: PUBCHEM CID:6305
Expand Down Expand Up @@ -61,7 +61,7 @@ PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
116.0505628 116.0505600 0.4205 558 39.96 0.9932 56
142.0661814 142.0661545 0.8778 158 22.61 0.9843 56
159.0927720 159.0927124 1.0604 219 25.93 0.9904 56
186.0559270 186.0558624 2.0037 42 8.69 0.9610 44
186.0559270 186.0558624 2.0037 42 8.69 0.9610 44
203.0827238 203.0826569 0.4860 999 0.00 1.0000 56
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
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