ACCESSION: MSBNK-LCSB-LU132804
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1328
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6246
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Biotin
CH$NAME: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H16N2O3S
CH$EXACT_MASS: 244.0882
CH$SMILES: OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
CH$LINK: CAS
58-85-5
CH$LINK: CHEBI
15956
CH$LINK: KEGG
D00029
CH$LINK: PUBCHEM
CID:171548
CH$LINK: INCHIKEY
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: CHEMSPIDER
149962
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.913 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5084131.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-5910000000-3ec916f9bda0e52c4e2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.27
55.0179 C3H3O+ 1 55.0178 1.43
55.0542 C4H7+ 1 55.0542 0.31
56.0495 C3H6N+ 1 56.0495 0.83
57.0699 C4H9+ 1 57.0699 -0.42
58.0652 C3H8N+ 1 58.0651 0.76
58.995 C2H3S+ 1 58.995 -0.02
59.0491 C3H7O+ 1 59.0491 0.02
61.0106 C2H5S+ 1 61.0106 -0.41
61.0396 CH5N2O+ 1 61.0396 -0.53
65.0386 C5H5+ 1 65.0386 0.15
67.0542 C5H7+ 1 67.0542 -0.33
68.0494 C4H6N+ 1 68.0495 -1.02
69.0447 C3H5N2+ 1 69.0447 -0.68
69.0698 C5H9+ 1 69.0699 -0.76
70.0286 C3H4NO+ 1 70.0287 -1.62
70.0651 C4H8N+ 1 70.0651 -0.21
71.0491 C4H7O+ 1 71.0491 -0.7
73.0106 C3H5S+ 1 73.0106 -0.42
74.0059 C2H4NS+ 1 74.0059 0.45
76.0215 C2H6NS+ 1 76.0215 -0.56
79.0212 C2H7OS+ 1 79.0212 0.05
79.0542 C6H7+ 1 79.0542 -0.26
80.0494 C5H6N+ 1 80.0495 -0.8
81.0698 C6H9+ 1 81.0699 -0.37
82.0287 C4H4NO+ 1 82.0287 -0.39
82.0651 C5H8N+ 1 82.0651 -0.31
83.0492 C5H7O+ 1 83.0491 0.33
84.0443 C4H6NO+ 1 84.0444 -0.62
85.0106 C4H5S+ 1 85.0106 -0.1
85.0396 C3H5N2O+ 1 85.0396 -0.55
85.0648 C5H9O+ 1 85.0648 -0.17
86.0059 C3H4NS+ 1 86.0059 -0.49
87.0263 C4H7S+ 1 87.0263 0.02
89.0421 C4H9S+ 1 89.0419 1.67
91.0542 C7H7+ 1 91.0542 -0.45
93.0699 C7H9+ 1 93.0699 -0.17
94.0653 C6H8N+ 2 94.0651 1.34
95.049 C6H7O+ 1 95.0491 -1.48
95.0855 C7H11+ 1 95.0855 -0.77
96.0444 C5H6NO+ 1 96.0444 0.33
96.0807 C6H10N+ 2 96.0808 -0.79
97.0107 C5H5S+ 1 97.0106 0.23
97.0396 C4H5N2O+ 1 97.0396 0.07
98.0964 C6H12N+ 1 98.0964 -0.33
99.0262 C5H7S+ 1 99.0263 -0.49
99.0553 C4H7N2O+ 1 99.0553 0.43
100.0215 C4H6NS+ 1 100.0215 -0.51
101.0054 C4H5OS+ 1 101.0056 -1.32
101.0419 C5H9S+ 1 101.0419 -0.04
102.0007 C3H4NOS+ 1 102.0008 -1.02
103.054 C8H7+ 2 103.0542 -1.84
105.0699 C8H9+ 2 105.0699 0
106.0649 C7H8N+ 2 106.0651 -1.67
107.0855 C8H11+ 2 107.0855 0.21
108.0443 C6H6NO+ 1 108.0444 -0.49
108.0807 C7H10N+ 2 108.0808 -0.29
109.0649 C7H9O+ 1 109.0648 0.64
110.0965 C7H12N+ 1 110.0964 0.76
110.9898 C5H3OS+ 1 110.9899 -1.23
111.0263 C6H7S+ 1 111.0263 0.41
111.0552 C5H7N2O+ 1 111.0553 -0.69
112.0215 C5H6NS+ 1 112.0215 -0.02
113.0419 C6H9S+ 1 113.0419 -0.27
114.0008 C4H4NOS+ 1 114.0008 0
114.0371 C5H8NS+ 1 114.0372 -0.41
115.0581 C6H11S+ 1 115.0576 4.24
116.0621 C9H8+ 2 116.0621 0.48
118.0649 C8H8N+ 2 118.0651 -1.7
120.0808 C8H10N+ 2 120.0808 -0.21
121.0648 C8H9O+ 2 121.0648 0
122.06 C7H8NO+ 1 122.06 -0.57
122.0964 C8H12N+ 1 122.0964 -0.14
123.0263 C7H7S+ 1 123.0263 -0.33
124.0758 C7H10NO+ 1 124.0757 0.85
125.0295 C6H7NS+ 1 125.0294 1.28
125.042 C7H9S+ 1 125.0419 0.1
126.0007 C5H4NOS+ 1 126.0008 -1.12
126.0368 C6H8NS+ 1 126.0372 -2.82
126.0912 C7H12NO+ 1 126.0913 -1.47
128.0163 C5H6NOS+ 1 128.0165 -1.59
131.0272 C4H7N2OS+ 1 131.0274 -1.22
132.0808 C9H10N+ 2 132.0808 0.22
133.0649 C9H9O+ 2 133.0648 0.75
133.0885 C9H11N+ 2 133.0886 -0.56
134.0183 C8H6S+ 1 134.0185 -1.24
134.0595 C8H8NO+ 1 134.06 -4.22
136.0758 C8H10NO+ 1 136.0757 0.6
137.0418 C8H9S+ 1 137.0419 -0.92
137.071 C7H9N2O+ 1 137.0709 0.3
138.0006 C6H4NOS+ 1 138.0008 -1.26
138.0372 C7H8NS+ 1 138.0372 0.12
139.0576 C8H11S+ 1 139.0576 -0.11
140.0164 C6H6NOS+ 1 140.0165 -0.12
140.053 C7H10NS+ 1 140.0528 1.01
141.0116 C5H5N2OS+ 1 141.0117 -1.07
142.0324 C6H8NOS+ 1 142.0321 1.72
142.0685 C7H12NS+ 1 142.0685 -0.16
143.0273 C5H7N2OS+ 1 143.0274 -0.5
148.0757 C9H10NO+ 1 148.0757 0.17
149.042 C9H9S+ 1 149.0419 0.31
150.0913 C9H12NO+ 1 150.0913 -0.1
151.0757 C9H11O2+ 1 151.0754 2.48
151.0865 C8H11N2O+ 1 151.0866 -0.37
152.0942 C8H12N2O+ 1 152.0944 -1.55
153.1021 C8H13N2O+ 1 153.1022 -1.03
153.9593 C5NO3S+ 1 153.9593 -0.42
154.0684 C8H12NS+ 1 154.0685 -0.79
155.0271 C6H7N2OS+ 1 155.0274 -1.68
156.0478 C7H10NOS+ 1 156.0478 0.48
156.0843 C8H14NS+ 1 156.0841 0.82
157.0111 C10H5S+ 1 157.0106 2.64
163.0864 C9H11N2O+ 1 163.0866 -1.19
164.0165 C8H6NOS+ 1 164.0165 0.3
164.0529 C9H10NS+ 1 164.0528 0.25
165.1024 C9H13N2O+ 1 165.1022 1.08
166.0685 C9H12NS+ 1 166.0685 -0.09
167.0525 C9H11OS+ 1 167.0525 -0.03
175.0865 C10H11N2O+ 1 175.0866 -0.75
181.097 C9H13N2O2+ 1 181.0972 -0.85
182.0634 C9H12NOS+ 1 182.0634 -0.14
184.0426 C8H10NO2S+ 1 184.0427 -0.15
184.0791 C9H14NOS+ 1 184.0791 0.05
185.0744 C8H13N2OS+ 1 185.0743 0.42
192.0477 C10H10NOS+ 1 192.0478 -0.36
193.0977 C10H13N2O2+ 2 193.0972 2.81
199.09 C9H15N2OS+ 1 199.09 0.04
209.0743 C10H13N2OS+ 1 209.0743 0.02
210.0585 C10H12NO2S+ 1 210.0583 0.95
227.0848 C10H15N2O2S+ 1 227.0849 -0.25
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
54.0338 4319 11
55.0179 3079.1 8
55.0542 49323.2 129
56.0495 13238.8 34
57.0699 4678.9 12
58.0652 2942.5 7
58.995 20284.8 53
59.0491 6445.7 16
61.0106 27461.9 72
61.0396 37528.1 98
65.0386 3198.3 8
67.0542 70659.8 185
68.0494 9654.5 25
69.0447 1925 5
69.0698 19622.5 51
70.0286 5927 15
70.0651 2467.5 6
71.0491 11435.5 30
73.0106 12985.1 34
74.0059 17596.3 46
76.0215 50883.9 133
79.0212 5932 15
79.0542 68943.7 181
80.0494 8450.7 22
81.0698 52851.8 138
82.0287 41694.6 109
82.0651 6543 17
83.0492 22897.6 60
84.0443 6072 15
85.0106 37835.9 99
85.0396 7039.4 18
85.0648 6799.2 17
86.0059 9098.7 23
87.0263 16831.6 44
89.0421 2387.6 6
91.0542 29714.7 78
93.0699 19153.2 50
94.0653 9421.3 24
95.049 5905.8 15
95.0855 27966.5 73
96.0444 4975.6 13
96.0807 8177.8 21
97.0107 148172.9 389
97.0396 380208.7 999
98.0964 18425.9 48
99.0262 23346.2 61
99.0553 9424.7 24
100.0215 40503.1 106
101.0054 3337.2 8
101.0419 21459.9 56
102.0007 15796.1 41
103.054 3024.4 7
105.0699 147816.6 388
106.0649 9113.7 23
107.0855 22336.4 58
108.0443 3974.7 10
108.0807 40627.3 106
109.0649 9097.4 23
110.0965 3683.4 9
110.9898 3757.7 9
111.0263 41005.3 107
111.0552 7387 19
112.0215 27886.2 73
113.0419 36298.2 95
114.0008 3778.5 9
114.0371 4527.3 11
115.0581 18726.3 49
116.0621 2568.8 6
118.0649 2833.4 7
120.0808 20112.6 52
121.0648 24843.3 65
122.06 2230.5 5
122.0964 31066.1 81
123.0263 306117 804
124.0758 8735.6 22
125.0295 10938.3 28
125.042 45917.2 120
126.0007 6006.1 15
126.0368 1804 4
126.0912 2641.8 6
128.0163 5677.9 14
131.0272 11808.1 31
132.0808 19162.2 50
133.0649 21306.8 55
133.0885 35436.2 93
134.0183 6034.9 15
134.0595 4216.5 11
136.0758 6509 17
137.0418 11097.7 29
137.071 4268.1 11
138.0006 20821.9 54
138.0372 22966.6 60
139.0576 176863.1 464
140.0164 8196.7 21
140.053 5769.1 15
141.0116 4976.2 13
142.0324 5965.8 15
142.0685 3121.6 8
143.0273 24559.8 64
148.0757 13116.2 34
149.042 57113.2 150
150.0913 20378.9 53
151.0757 2714.2 7
151.0865 49908.9 131
152.0942 7548.6 19
153.1021 24156.3 63
153.9593 4940.8 12
154.0684 14433 37
155.0271 10589.9 27
156.0478 8539.6 22
156.0843 20587.1 54
157.0111 25260 66
163.0864 11528.5 30
164.0165 6801.1 17
164.0529 17745 46
165.1024 17538.4 46
166.0685 175226 460
167.0525 108913.7 286
175.0865 6015.1 15
181.097 5186.6 13
182.0634 22817.9 59
184.0426 5416 14
184.0791 92642.2 243
185.0744 30349.5 79
192.0477 43640.8 114
193.0977 5259.3 13
199.09 106058.1 278
209.0743 58920.6 154
210.0585 5332.8 14
227.0848 298086.2 783
//
