ACCESSION: MSBNK-LCSB-LU132806
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 90; 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 6231
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6229
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5858303.09375
MS$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$SPLASH: splash10-0002-9400000000-fc5a9bead30a8e07f61b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.2
53.0386 C4H5+ 1 53.0386 1.04
54.0338 C3H4N+ 1 54.0338 0.29
55.0179 C3H3O+ 1 55.0178 0.25
55.0543 C4H7+ 1 55.0542 0.86
56.0495 C3H6N+ 1 56.0495 0.15
57.0699 C4H9+ 1 57.0699 1.18
58.0652 C3H8N+ 1 58.0651 0.57
58.995 C2H3S+ 1 58.995 0.44
59.0491 C3H7O+ 1 59.0491 -0.23
59.9903 CH2NS+ 1 59.9902 0.88
61.0107 C2H5S+ 1 61.0106 0.34
61.0397 CH5N2O+ 1 61.0396 0.72
65.0386 C5H5+ 1 65.0386 -0.32
67.0417 C4H5N+ 1 67.0417 0.28
67.0542 C5H7+ 1 67.0542 0.01
68.0495 C4H6N+ 1 68.0495 -0.01
69.0335 C4H5O+ 1 69.0335 -0.2
69.0447 C3H5N2+ 1 69.0447 -0.35
69.0699 C5H9+ 1 69.0699 0.01
70.0287 C3H4NO+ 1 70.0287 -0.31
70.0651 C4H8N+ 1 70.0651 -0.1
70.995 C3H3S+ 1 70.995 -0.42
71.0491 C4H7O+ 1 71.0491 -0.92
73.0107 C3H5S+ 1 73.0106 0.2
74.0059 C2H4NS+ 1 74.0059 -0.06
76.0216 C2H6NS+ 1 76.0215 0.44
79.0542 C6H7+ 1 79.0542 0.22
80.0495 C5H6N+ 1 80.0495 -0.13
81.0575 C5H7N+ 1 81.0573 1.93
81.0699 C6H9+ 1 81.0699 0.86
82.0288 C4H4NO+ 1 82.0287 0.45
82.0652 C5H8N+ 1 82.0651 0.62
83.0492 C5H7O+ 1 83.0491 0.7
84.0446 C4H6NO+ 1 84.0444 2.29
85.0107 C4H5S+ 1 85.0106 0.7
85.0397 C3H5N2O+ 1 85.0396 0.35
86.0059 C3H4NS+ 1 86.0059 0.31
87.0264 C4H7S+ 1 87.0263 0.9
91.0543 C7H7+ 1 91.0542 0.73
93.0574 C6H7N+ 2 93.0573 0.93
93.0699 C7H9+ 1 93.0699 0.73
94.0652 C6H8N+ 2 94.0651 0.61
95.0491 C6H7O+ 1 95.0491 0.04
95.0857 C7H11+ 1 95.0855 1.48
96.0444 C5H6NO+ 1 96.0444 0.1
96.0809 C6H10N+ 2 96.0808 1.2
97.0107 C5H5S+ 1 97.0106 0.93
97.0397 C4H5N2O+ 1 97.0396 0.54
98.0059 C4H4NS+ 1 98.0059 0.05
98.0964 C6H12N+ 1 98.0964 0.22
99.0137 C4H5NS+ 1 99.0137 0.08
99.0263 C5H7S+ 1 99.0263 -0.03
99.0554 C4H7N2O+ 1 99.0553 1.05
100.0216 C4H6NS+ 1 100.0215 0.1
101.0421 C5H9S+ 1 101.0419 1.24
102.0007 C3H4NOS+ 1 102.0008 -0.65
103.0543 C8H7+ 2 103.0542 0.3
105.07 C8H9+ 2 105.0699 0.72
106.0652 C7H8N+ 2 106.0651 0.71
107.073 C7H9N+ 2 107.073 0.1
107.0855 C8H11+ 2 107.0855 -0.14
108.0444 C6H6NO+ 1 108.0444 -0.28
108.0808 C7H10N+ 2 108.0808 0.27
109.065 C7H9O+ 1 109.0648 1.76
110.0964 C7H12N+ 1 110.0964 -0.62
110.9901 C5H3OS+ 1 110.9899 1.93
111.0264 C6H7S+ 1 111.0263 0.68
111.0553 C5H7N2O+ 1 111.0553 -0.14
112.0216 C5H6NS+ 1 112.0215 0.6
113.0419 C6H9S+ 1 113.0419 -0.21
114.0007 C4H4NOS+ 1 114.0008 -1.07
114.0372 C5H8NS+ 1 114.0372 0.19
115.0542 C9H7+ 2 115.0542 -0.41
115.058 C6H11S+ 1 115.0576 3.91
116.0621 C9H8+ 2 116.0621 0.48
117.0574 C8H7N+ 2 117.0573 1.06
118.0653 C8H8N+ 2 118.0651 1.21
120.0445 C7H6NO+ 1 120.0444 0.56
120.0809 C8H10N+ 2 120.0808 0.94
121.0649 C8H9O+ 2 121.0648 1.07
122.0599 C7H8NO+ 1 122.06 -1.07
122.0965 C8H12N+ 1 122.0964 0.92
123.0263 C7H7S+ 1 123.0263 0.36
124.0759 C7H10NO+ 1 124.0757 1.4
125.0296 C6H7NS+ 1 125.0294 1.58
125.042 C7H9S+ 1 125.0419 0.16
126.001 C5H4NOS+ 1 126.0008 1.24
126.0375 C6H8NS+ 1 126.0372 2.14
128.017 C5H6NOS+ 1 128.0165 3.89
130.0651 C9H8N+ 2 130.0651 0.17
132.0809 C9H10N+ 2 132.0808 1.03
133.0654 C9H9O+ 2 133.0648 4.65
133.0887 C9H11N+ 2 133.0886 0.48
134.0185 C8H6S+ 1 134.0185 0.13
134.0601 C8H8NO+ 1 134.06 0.79
136.0217 C7H6NS+ 1 136.0215 0.87
136.076 C8H10NO+ 1 136.0757 2.4
137.0421 C8H9S+ 1 137.0419 1.31
137.0711 C7H9N2O+ 1 137.0709 1.19
138.0009 C6H4NOS+ 1 138.0008 0.51
138.0373 C7H8NS+ 1 138.0372 0.89
139.0576 C8H11S+ 1 139.0576 -0.11
140.0165 C6H6NOS+ 1 140.0165 0.09
140.0529 C7H10NS+ 1 140.0528 0.69
142.0322 C6H8NOS+ 1 142.0321 0.54
148.0757 C9H10NO+ 1 148.0757 -0.03
149.042 C9H9S+ 1 149.0419 0.61
150.0915 C9H12NO+ 1 150.0913 0.91
151.0867 C8H11N2O+ 1 151.0866 0.94
152.0943 C8H12N2O+ 1 152.0944 -0.55
153.1022 C8H13N2O+ 1 153.1022 -0.03
154.0688 C8H12NS+ 1 154.0685 1.99
155.0271 C6H7N2OS+ 1 155.0274 -1.97
156.0477 C7H10NOS+ 1 156.0478 -0.69
157.0109 C10H5S+ 1 157.0106 1.57
163.0864 C9H11N2O+ 1 163.0866 -1.09
164.0528 C9H10NS+ 1 164.0528 -0.49
166.0685 C9H12NS+ 1 166.0685 -0.27
167.0529 C9H11OS+ 1 167.0525 2.43
192.0477 C10H10NOS+ 1 192.0478 -0.52
199.09 C9H15N2OS+ 1 199.09 0.27
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
53.0023 7032.9 20
53.0386 26116.7 76
54.0338 19400.4 56
55.0179 7702.4 22
55.0543 99021.3 290
56.0495 26592.2 78
57.0699 5120.4 15
58.0652 2334.3 6
58.995 57083.1 167
59.0491 12966.3 38
59.9903 6907.5 20
61.0107 42574.8 125
61.0397 13979.7 41
65.0386 23755.9 69
67.0417 14698 43
67.0542 89188.6 261
68.0495 31390.5 92
69.0335 2993.4 8
69.0447 12980.4 38
69.0699 18439.3 54
70.0287 29992.1 88
70.0651 5347.7 15
70.995 7786.3 22
71.0491 9137.7 26
73.0107 32321.2 94
74.0059 44054.7 129
76.0216 42529.8 124
79.0542 227725.6 668
80.0495 36869.9 108
81.0575 9736.8 28
81.0699 65475.6 192
82.0288 52151.8 153
82.0652 20693 60
83.0492 14375.6 42
84.0446 2320 6
85.0107 82345.2 241
85.0397 10910.4 32
86.0059 11733.5 34
87.0264 26287.2 77
91.0543 86832.3 254
93.0574 14727.6 43
93.0699 26308.5 77
94.0652 37457.5 109
95.0491 45430.5 133
95.0857 13479.2 39
96.0444 5848.7 17
96.0809 10334.5 30
97.0107 289397.7 849
97.0397 340243.1 999
98.0059 5698.1 16
98.0964 5966.5 17
99.0137 7830.5 22
99.0263 29638.8 87
99.0554 6453 18
100.0216 33792 99
101.0421 14602.7 42
102.0007 6900.3 20
103.0543 39823.5 116
105.07 182347.6 535
106.0652 12781.8 37
107.073 7468.6 21
107.0855 4904.2 14
108.0444 4787.6 14
108.0808 31039.9 91
109.065 4684.1 13
110.0964 2441.8 7
110.9901 4164.7 12
111.0264 67747.9 198
111.0553 9375.7 27
112.0216 39313.3 115
113.0419 19099.2 56
114.0007 4384.2 12
114.0372 5622 16
115.0542 20471 60
115.058 2151.9 6
116.0621 7239 21
117.0574 6917.9 20
118.0653 13954 40
120.0445 3333.7 9
120.0809 16676.3 48
121.0649 13685.4 40
122.0599 5344.2 15
122.0965 14492.9 42
123.0263 211467 620
124.0759 2778.7 8
125.0296 23556 69
125.042 14164.7 41
126.001 7286.3 21
126.0375 2461.2 7
128.017 2355.8 6
130.0651 6274.5 18
132.0809 21229 62
133.0654 3057 8
133.0887 20954.1 61
134.0185 9315.1 27
134.0601 5053.9 14
136.0217 6150.6 18
136.076 3508.5 10
137.0421 7809.5 22
137.0711 4964.3 14
138.0009 32849.3 96
138.0373 17224.7 50
139.0576 31094.4 91
140.0165 2342.8 6
140.0529 2864.1 8
142.0322 2892.5 8
148.0757 3578 10
149.042 7321.5 21
150.0915 1895.7 5
151.0867 8683.7 25
152.0943 2582.4 7
153.1022 4318.8 12
154.0688 3633.1 10
155.0271 2011.9 5
156.0477 2279.3 6
157.0109 10871.8 31
163.0864 2653.1 7
164.0528 5101.9 14
166.0685 10438.8 30
167.0529 4276 12
192.0477 2521.9 7
199.09 3436.1 10
//
