ACCESSION: MSBNK-LCSB-LU132805
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 75; 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 6248
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5018513.5
MS$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$SPLASH: splash10-052b-9800000000-6249da078d380885f3cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.14
53.0386 C4H5+ 1 53.0386 0.97
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.31
56.0495 C3H6N+ 1 56.0495 0.36
57.07 C4H9+ 1 57.0699 1.52
58.0652 C3H8N+ 1 58.0651 0.96
58.995 C2H3S+ 1 58.995 0.05
59.0492 C3H7O+ 1 59.0491 1.38
59.9903 CH2NS+ 1 59.9902 0.62
61.0106 C2H5S+ 1 61.0106 -0.09
61.0396 CH5N2O+ 1 61.0396 -0.84
65.0385 C5H5+ 1 65.0386 -1.38
67.0417 C4H5N+ 1 67.0417 0.28
67.0542 C5H7+ 1 67.0542 -0.56
68.0494 C4H6N+ 1 68.0495 -1.35
69.0336 C4H5O+ 1 69.0335 1.79
69.0448 C3H5N2+ 1 69.0447 0.76
69.0699 C5H9+ 1 69.0699 -0.21
70.0287 C3H4NO+ 1 70.0287 -0.2
70.995 C3H3S+ 1 70.995 0.12
71.0491 C4H7O+ 1 71.0491 -1.02
73.0107 C3H5S+ 1 73.0106 0.31
74.0058 C2H4NS+ 1 74.0059 -0.68
76.0215 C2H6NS+ 1 76.0215 -0.56
79.0542 C6H7+ 1 79.0542 -0.07
80.0494 C5H6N+ 1 80.0495 -0.8
81.0574 C5H7N+ 1 81.0573 1.27
81.0699 C6H9+ 1 81.0699 0.29
82.0288 C4H4NO+ 1 82.0287 0.17
82.0652 C5H8N+ 1 82.0651 0.9
83.0491 C5H7O+ 1 83.0491 -0.49
84.0442 C4H6NO+ 1 84.0444 -1.8
85.0107 C4H5S+ 1 85.0106 0.08
85.0397 C3H5N2O+ 1 85.0396 0.17
85.0648 C5H9O+ 1 85.0648 0.01
86.0059 C3H4NS+ 1 86.0059 -0.05
87.0263 C4H7S+ 1 87.0263 -0.24
89.0419 C4H9S+ 1 89.0419 -0.47
91.0542 C7H7+ 1 91.0542 0.06
93.0573 C6H7N+ 2 93.0573 0.52
93.0698 C7H9+ 1 93.0699 -0.33
94.0652 C6H8N+ 2 94.0651 0.28
95.0491 C6H7O+ 1 95.0491 -0.6
95.0855 C7H11+ 1 95.0855 -0.29
96.0444 C5H6NO+ 1 96.0444 -0.38
96.0808 C6H10N+ 2 96.0808 0.24
97.0107 C5H5S+ 1 97.0106 0.3
97.0397 C4H5N2O+ 1 97.0396 0.23
98.0059 C4H4NS+ 1 98.0059 -0.11
98.0966 C6H12N+ 1 98.0964 1.31
99.0138 C4H5NS+ 1 99.0137 0.92
99.0263 C5H7S+ 1 99.0263 -0.34
99.0552 C4H7N2O+ 1 99.0553 -0.49
100.0215 C4H6NS+ 1 100.0215 -0.12
101.0054 C4H5OS+ 1 101.0056 -1.92
101.042 C5H9S+ 1 101.0419 0.56
102.0008 C3H4NOS+ 1 102.0008 -0.35
103.0541 C8H7+ 2 103.0542 -0.96
105.0699 C8H9+ 2 105.0699 0.22
106.0652 C7H8N+ 2 106.0651 0.63
107.073 C7H9N+ 2 107.073 0.52
107.0855 C8H11+ 2 107.0855 -0.64
108.0442 C6H6NO+ 1 108.0444 -1.41
108.0807 C7H10N+ 2 108.0808 -0.36
109.0648 C7H9O+ 1 109.0648 0.43
110.0964 C7H12N+ 1 110.0964 -0.42
110.9896 C5H3OS+ 1 110.9899 -2.4
111.0263 C6H7S+ 1 111.0263 0.41
111.0553 C5H7N2O+ 1 111.0553 0.07
112.0215 C5H6NS+ 1 112.0215 -0.29
113.042 C6H9S+ 1 113.0419 0.13
114.001 C4H4NOS+ 1 114.0008 1.54
114.0373 C5H8NS+ 1 114.0372 0.52
115.0541 C9H7+ 2 115.0542 -1.47
115.0579 C6H11S+ 1 115.0576 2.58
116.0621 C9H8+ 2 116.0621 0.09
117.0571 C8H7N+ 2 117.0573 -1.29
118.0651 C8H8N+ 2 118.0651 -0.08
120.0443 C7H6NO+ 1 120.0444 -0.77
120.0807 C8H10N+ 2 120.0808 -0.33
121.0648 C8H9O+ 2 121.0648 -0.19
122.0602 C7H8NO+ 1 122.06 1.24
122.0965 C8H12N+ 1 122.0964 0.3
123.0263 C7H7S+ 1 123.0263 -0.08
124.0758 C7H10NO+ 1 124.0757 1.16
125.0295 C6H7NS+ 1 125.0294 0.85
125.0419 C7H9S+ 1 125.0419 -0.09
126.0008 C5H4NOS+ 1 126.0008 -0.09
126.0373 C6H8NS+ 1 126.0372 0.93
128.0165 C5H6NOS+ 1 128.0165 0.56
130.0651 C9H8N+ 2 130.0651 -0.06
131.0276 C4H7N2OS+ 1 131.0274 1.46
132.0808 C9H10N+ 2 132.0808 -0.13
133.0649 C9H9O+ 2 133.0648 0.98
133.0886 C9H11N+ 2 133.0886 0.36
134.0185 C8H6S+ 1 134.0185 0.24
134.0601 C8H8NO+ 1 134.06 0.56
136.0214 C7H6NS+ 1 136.0215 -1.38
136.0758 C8H10NO+ 1 136.0757 1.16
137.0422 C8H9S+ 1 137.0419 1.86
137.0708 C7H9N2O+ 1 137.0709 -0.81
138.0008 C6H4NOS+ 1 138.0008 -0.15
138.0371 C7H8NS+ 1 138.0372 -0.66
139.0576 C8H11S+ 1 139.0576 0
140.0163 C6H6NOS+ 1 140.0165 -1
140.053 C7H10NS+ 1 140.0528 1.12
142.0323 C6H8NOS+ 1 142.0321 1.08
142.0685 C7H12NS+ 1 142.0685 0.16
143.0274 C5H7N2OS+ 1 143.0274 0.57
148.0757 C9H10NO+ 1 148.0757 0.17
149.0419 C9H9S+ 1 149.0419 -0.1
150.0913 C9H12NO+ 1 150.0913 -0.41
151.0866 C8H11N2O+ 1 151.0866 0.14
152.0944 C8H12N2O+ 1 152.0944 0.15
153.1022 C8H13N2O+ 1 153.1022 -0.13
153.9592 C5NO3S+ 1 153.9593 -0.92
154.0683 C8H12NS+ 1 154.0685 -1.18
155.0272 C6H7N2OS+ 1 155.0274 -1.19
156.0476 C7H10NOS+ 1 156.0478 -1.08
156.0844 C8H14NS+ 1 156.0841 1.89
157.0109 C10H5S+ 1 157.0106 1.86
163.0866 C9H11N2O+ 1 163.0866 0.03
164.0164 C8H6NOS+ 1 164.0165 -0.16
164.0528 C9H10NS+ 1 164.0528 -0.22
165.1023 C9H13N2O+ 1 165.1022 0.25
166.0686 C9H12NS+ 1 166.0685 0.56
167.0526 C9H11OS+ 1 167.0525 0.33
182.0633 C9H12NOS+ 1 182.0634 -0.65
184.0789 C9H14NOS+ 1 184.0791 -1.11
185.074 C8H13N2OS+ 1 185.0743 -1.56
192.0479 C10H10NOS+ 1 192.0478 0.67
199.0901 C9H15N2OS+ 1 199.09 0.89
209.0747 C10H13N2OS+ 1 209.0743 1.92
227.085 C10H15N2O2S+ 1 227.0849 0.62
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
53.0024 2329.1 6
53.0386 7572.6 20
54.0338 10713.3 28
55.0178 6843.9 18
55.0542 91933.4 245
56.0495 23657 63
57.07 5591.8 14
58.0652 3388.1 9
58.995 30526.2 81
59.0492 11438.2 30
59.9903 4101.3 10
61.0106 37243.3 99
61.0396 22240.5 59
65.0385 10891.1 29
67.0417 5532.1 14
67.0542 86795 231
68.0494 19526.2 52
69.0336 4450 11
69.0448 7020.9 18
69.0699 26615.6 71
70.0287 13216.9 35
70.995 2855.6 7
71.0491 14643.3 39
73.0107 21040.3 56
74.0058 31371.4 83
76.0215 46276.3 123
79.0542 138254.2 369
80.0494 18091.4 48
81.0574 5535.9 14
81.0699 73831.6 197
82.0288 61552.7 164
82.0652 14133 37
83.0491 18568.6 49
84.0442 3949.7 10
85.0107 62624.5 167
85.0397 9027.4 24
85.0648 3379.1 9
86.0059 6275 16
87.0263 25258.3 67
89.0419 2096.6 5
91.0542 55357.1 147
93.0573 5601.5 14
93.0698 30016.2 80
94.0652 20419.9 54
95.0491 12558.6 33
95.0855 20741.2 55
96.0444 5712.2 15
96.0808 13819.7 36
97.0107 231520.4 618
97.0397 373776.8 999
98.0059 2809.8 7
98.0966 9591.9 25
99.0138 4902.5 13
99.0263 28235.9 75
99.0552 10205.9 27
100.0215 46642.2 124
101.0054 2367 6
101.042 16085.2 42
102.0008 11923 31
103.0541 14259.4 38
105.0699 215110 574
106.0652 11678.2 31
107.073 5366.8 14
107.0855 14229.6 38
108.0442 4947.2 13
108.0807 34338.5 91
109.0648 9059.8 24
110.0964 5277.1 14
110.9896 4552.3 12
111.0263 62603 167
111.0553 11663 31
112.0215 43180.8 115
113.042 27921.2 74
114.001 5346.2 14
114.0373 6274.3 16
115.0541 21858.4 58
115.0579 5353.7 14
116.0621 5337.8 14
117.0571 4161.3 11
118.0651 8457.4 22
120.0443 4354.5 11
120.0807 20951.1 55
121.0648 16934.5 45
122.0602 4334 11
122.0965 30595 81
123.0263 289822.1 774
124.0758 5290.8 14
125.0295 23103.6 61
125.0419 37921.7 101
126.0008 6559.1 17
126.0373 3913 10
128.0165 4462.1 11
130.0651 4839.4 12
131.0276 4525.7 12
132.0808 21281.2 56
133.0649 8529.7 22
133.0886 38893.3 103
134.0185 7194.4 19
134.0601 4033.7 10
136.0214 2901.2 7
136.0758 6014.8 16
137.0422 9413.9 25
137.0708 4567.3 12
138.0008 35019.5 93
138.0371 22557.4 60
139.0576 84332.3 225
140.0163 2417.7 6
140.053 9833.1 26
142.0323 4566 12
142.0685 3367.8 9
143.0274 8426.4 22
148.0757 5323 14
149.0419 36097.6 96
150.0913 5994.6 16
151.0866 26551.2 70
152.0944 6916.6 18
153.1022 13702.8 36
153.9592 3207.3 8
154.0683 9917.7 26
155.0272 6913.8 18
156.0476 5763.2 15
156.0844 10315.5 27
157.0109 18264.9 48
163.0866 6294.5 16
164.0164 3916.9 10
164.0528 7847.2 20
165.1023 6331.4 16
166.0686 61635.9 164
167.0526 28259.1 75
182.0633 7069.3 18
184.0789 20396.6 54
185.074 12037.1 32
192.0479 14760.5 39
199.0901 23792.9 63
209.0747 10016.9 26
227.085 22959.1 61
//
