ACCESSION: MSBNK-LCSB-LU132851
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 15; 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 2908
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2906
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 9141383.375732
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$SPLASH: splash10-0006-0190000000-2520f6cf9400922e486d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.007 C2H4NS- 1 74.007 0.21
  97.0408 C4H5N2O- 1 97.0407 0.54
  111.0453 C6H7O2- 1 111.0452 0.91
  111.0564 C5H7N2O- 1 111.0564 0.47
  120.082 C8H10N- 1 120.0819 1.26
  122.0975 C8H12N- 1 122.0975 -0.08
  139.0587 C8H11S- 1 139.0587 0.37
  156.0852 C8H14NS- 1 156.0852 -0.21
  165.1033 C9H13N2O- 1 165.1033 -0.12
  166.0873 C9H12NO2- 1 166.0874 -0.08
  191.0827 C10H11N2O2- 1 191.0826 0.5
  197.0932 C9H13N2O3- 1 197.0932 0.29
  199.0911 C9H15N2OS- 1 199.0911 0.06
  200.0751 C9H14NO2S- 1 200.0751 0.03
  209.0931 C10H13N2O3- 1 209.0932 -0.18
  225.0709 C10H13N2O2S- 1 225.0703 2.4
  243.0808 C10H15N2O3S- 1 243.0809 -0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  74.007 58228.4 15
  97.0408 7535.8 2
  111.0453 9247.2 2
  111.0564 7347.5 2
  120.082 16133.9 4
  122.0975 37100.7 10
  139.0587 5117.6 1
  156.0852 70755.8 19
  165.1033 84125.3 23
  166.0873 439052 120
  191.0827 8785.7 2
  197.0932 29200 7
  199.0911 175626.3 48
  200.0751 977591.2 267
  209.0931 138570.9 37
  225.0709 6795.6 1
  243.0808 3647141.2 999
//