ACCESSION: MSBNK-LCSB-LU132856
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 2876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2873
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 NEGATIVE
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 11.886 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 243.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9317842.869141
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$SPLASH: splash10-00di-9000000000-5438a1ee636b902fe2a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -0.89
  58.9962 C2H3S- 1 58.9961 1.42
  59.0138 C2H3O2- 1 59.0139 -0.21
  59.0251 CH3N2O- 1 59.0251 -0.45
  63.9624 O2S- 1 63.9624 -1.46
  66.0349 C4H4N- 1 66.0349 -0.16
  68.0142 C3H2NO- 1 68.0142 0.62
  68.0506 C4H6N- 1 68.0506 0.49
  71.9914 C2H2NS- 1 71.9913 0.63
  72.9992 C2H3NS- 1 72.9992 0.68
  74.007 C2H4NS- 1 74.007 0.41
  82.0172 C3H2N2O- 1 82.0173 -0.48
  82.0662 C5H8N- 1 82.0662 0.3
  83.0251 C3H3N2O- 1 83.0251 -0.37
  85.0117 C4H5S- 1 85.0117 -0.71
  94.0664 C6H8N- 2 94.0662 1.73
  95.0251 C4H3N2O- 1 95.0251 0.38
  95.0501 C6H7O- 1 95.0502 -1.45
  97.0659 C6H9O- 1 97.0659 0.01
  99.0148 C4H5NS- 1 99.0148 0.25
  101.0432 C5H9S- 1 101.043 1.87
  103.0587 C5H11S- 1 103.0587 0.36
  130.0695 C6H12NS- 1 130.0696 -0.78
  139.0588 C8H11S- 1 139.0587 0.48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  52.0192 3913.5 113
  58.9962 2630.1 76
  59.0138 10870.3 316
  59.0251 6930.8 201
  63.9624 1591.1 46
  66.0349 5847.3 170
  68.0142 19779.8 575
  68.0506 9515.3 276
  71.9914 34338.9 999
  72.9992 18768.1 546
  74.007 28420.5 826
  82.0172 4550.4 132
  82.0662 3709.5 107
  83.0251 6906.3 200
  85.0117 7603.1 221
  94.0664 2075.3 60
  95.0251 20877.1 607
  95.0501 3871.6 112
  97.0659 2766.4 80
  99.0148 1673.8 48
  101.0432 2223.3 64
  103.0587 13952.7 405
  130.0695 1894.1 55
  139.0588 2378.8 69
//