ACCESSION: MSBNK-LCSB-LU132803
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 45; 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 6253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6251
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 6442035.4375
MS$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$SPLASH: splash10-004i-1490000000-098b88c7a821b97905a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.72
56.0494 C3H6N+ 1 56.0495 -1.48
61.0106 C2H5S+ 1 61.0106 -0.28
61.0396 CH5N2O+ 1 61.0396 -0.65
67.0542 C5H7+ 1 67.0542 -0.33
69.0697 C5H9+ 1 69.0699 -2.75
76.0215 C2H6NS+ 1 76.0215 -0.36
79.0211 C2H7OS+ 1 79.0212 -0.82
79.054 C6H7+ 1 79.0542 -2.39
81.0699 C6H9+ 1 81.0699 -0.27
82.0288 C4H4NO+ 1 82.0287 0.35
83.0491 C5H7O+ 1 83.0491 -0.49
85.0105 C4H5S+ 1 85.0106 -1.54
86.0059 C3H4NS+ 1 86.0059 0.39
87.0264 C4H7S+ 1 87.0263 1.51
91.0542 C7H7+ 1 91.0542 -0.28
95.0856 C7H11+ 1 95.0855 1.16
97.0107 C5H5S+ 1 97.0106 0.46
97.0396 C4H5N2O+ 1 97.0396 -0.09
98.0965 C6H12N+ 1 98.0964 0.45
99.0264 C5H7S+ 1 99.0263 1.43
99.0553 C4H7N2O+ 1 99.0553 -0.18
100.0214 C4H6NS+ 1 100.0215 -1.73
101.0419 C5H9S+ 1 101.0419 -0.42
102.0007 C3H4NOS+ 1 102.0008 -0.72
105.0699 C8H9+ 2 105.0699 0.14
107.0855 C8H11+ 2 107.0855 -0.5
108.0809 C7H10N+ 2 108.0808 0.84
109.0646 C7H9O+ 1 109.0648 -1.67
111.0262 C6H7S+ 1 111.0263 -0.83
112.0215 C5H6NS+ 1 112.0215 -0.76
113.0418 C6H9S+ 1 113.0419 -1.35
115.0579 C6H11S+ 1 115.0576 2.52
120.0807 C8H10N+ 2 120.0808 -0.97
121.0648 C8H9O+ 2 121.0648 0
122.0962 C8H12N+ 1 122.0964 -1.95
123.0263 C7H7S+ 1 123.0263 -0.33
124.0754 C7H10NO+ 1 124.0757 -2.59
125.042 C7H9S+ 1 125.0419 0.22
126.0912 C7H12NO+ 1 126.0913 -1.17
128.0164 C5H6NOS+ 1 128.0165 -0.64
131.0275 C4H7N2OS+ 1 131.0274 1.11
132.0809 C9H10N+ 2 132.0808 0.91
133.0651 C9H9O+ 2 133.0648 2.01
133.0887 C9H11N+ 2 133.0886 0.7
134.0599 C8H8NO+ 1 134.06 -1.03
136.0758 C8H10NO+ 1 136.0757 0.94
137.0421 C8H9S+ 1 137.0419 1.42
138.0374 C7H8NS+ 1 138.0372 1.11
139.0576 C8H11S+ 1 139.0576 0.11
141.0117 C5H5N2OS+ 1 141.0117 -0.42
143.0273 C5H7N2OS+ 1 143.0274 -0.61
149.0421 C9H9S+ 1 149.0419 0.72
150.0912 C9H12NO+ 1 150.0913 -0.81
151.0753 C9H11O2+ 1 151.0754 -0.25
151.0865 C8H11N2O+ 1 151.0866 -0.47
153.1021 C8H13N2O+ 1 153.1022 -1.13
153.9599 C5NO3S+ 1 153.9593 3.34
154.0685 C8H12NS+ 1 154.0685 -0.09
155.0272 C6H7N2OS+ 1 155.0274 -0.99
156.0476 C7H10NOS+ 1 156.0478 -0.79
156.0842 C8H14NS+ 1 156.0841 0.13
157.011 C10H5S+ 1 157.0106 2.45
163.0865 C9H11N2O+ 1 163.0866 -0.34
164.0528 C9H10NS+ 1 164.0528 -0.12
165.1021 C9H13N2O+ 1 165.1022 -0.95
166.0685 C9H12NS+ 1 166.0685 0.1
167.0525 C9H11OS+ 1 167.0525 0.15
175.0869 C10H11N2O+ 1 175.0866 1.95
181.0974 C9H13N2O2+ 1 181.0972 1.09
182.0636 C9H12NOS+ 1 182.0634 1.03
184.0791 C9H14NOS+ 1 184.0791 0.3
185.0742 C8H13N2OS+ 1 185.0743 -0.82
192.0477 C10H10NOS+ 1 192.0478 -0.28
193.0974 C10H13N2O2+ 1 193.0972 1.31
199.0899 C9H15N2OS+ 1 199.09 -0.11
209.0743 C10H13N2OS+ 1 209.0743 0.1
210.0585 C10H12NO2S+ 1 210.0583 0.66
227.0848 C10H15N2O2S+ 1 227.0849 -0.18
245.0955 C10H17N2O3S+ 1 245.0954 0.23
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
55.0543 4122.7 1
56.0494 2541.7 1
61.0106 6020 2
61.0396 33799.7 13
67.0542 13385.2 5
69.0697 3225 1
76.0215 16493.3 6
79.0211 3370.3 1
79.054 4520.1 1
81.0699 6962.9 2
82.0288 5649.4 2
83.0491 2737.4 1
85.0105 8084.2 3
86.0059 3488.6 1
87.0264 2863.4 1
91.0542 3879.4 1
95.0856 4013.4 1
97.0107 20269.3 8
97.0396 154301.2 63
98.0965 10754.3 4
99.0264 3029.3 1
99.0553 4912.6 2
100.0214 10367.8 4
101.0419 2914.6 1
102.0007 7139.1 2
105.0699 23585.4 9
107.0855 9179.5 3
108.0809 14417.3 5
109.0646 3332.1 1
111.0262 10167.7 4
112.0215 5603.6 2
113.0418 15631.9 6
115.0579 13179.9 5
120.0807 5681.8 2
121.0648 12139.9 5
122.0962 8474.9 3
123.0263 82668.2 34
124.0754 4343.5 1
125.042 27258.1 11
126.0912 2769.5 1
128.0164 2451.8 1
131.0275 9754.2 4
132.0809 5874.1 2
133.0651 10414.3 4
133.0887 3238.5 1
134.0599 2459 1
136.0758 2916.7 1
137.0421 2697.2 1
138.0374 4497.8 1
139.0576 73675.9 30
141.0117 5997.2 2
143.0273 19962.4 8
149.0421 24116.9 9
150.0912 19443.2 8
151.0753 5781.8 2
151.0865 21779.4 8
153.1021 4293 1
153.9599 3416.5 1
154.0685 5300.3 2
155.0272 5768.2 2
156.0476 4243.1 1
156.0842 11342.9 4
157.011 11518.6 4
163.0865 5871.5 2
164.0528 4840.6 1
165.1021 7682.7 3
166.0685 150902.1 62
167.0525 156485.4 64
175.0869 2971.4 1
181.0974 5944.5 2
182.0636 18406.4 7
184.0791 121017.4 49
185.0742 15740.9 6
192.0477 43109 17
193.0974 11858.2 4
199.0899 133165.9 54
209.0743 157342.5 64
210.0585 9499.9 3
227.0848 2418995.2 999
245.0955 25953 10
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