ACCESSION: MSBNK-MetaboLights-ML002751
RECORD_TITLE: biotin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 27

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: O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
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 C00120
CH$LINK: PUBCHEM CID:171548
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: CHEMSPIDER 149962
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 243.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0006-0190000000-21d0f2512788276bbb89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0408 C4H5N2O- 1 97.0407 1.07
  111.0454 C6H7O2- 1 111.0452 1.86
  120.0821 C8H10N- 1 120.0819 1.89
  122.0976 C8H12N- 1 122.0975 0.63
  156.0855 C8H14NS- 1 156.0852 1.32
  165.1037 C9H13N2O- 1 165.1033 2.08
  166.0875 C9H12NO2- 1 166.0874 1.07
  191.0829 C10H11N2O2- 1 191.0826 1.62
  197.0935 C9H13N2O3- 1 197.0932 1.75
  199.0914 C9H15N2OS- 1 199.0911 1.72
  200.0751 C9H14NO2S- 1 200.0751 0.33
  209.0933 C10H13N2O3- 1 209.0932 0.79
  225.0706 C10H13N2O2S- 1 225.0703 1.23
  243.081 C10H15N2O3S- 1 243.0809 0.26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  97.0408 1346.2 1
  111.0454 1285.3 1
  120.0821 3216.2 2
  122.0976 6425.7 5
  156.0855 14916.8 11
  165.1037 16536.8 12
  166.0875 100490.1 78
  191.0829 2730.4 2
  197.0935 9301.3 7
  199.0914 43741.9 34
  200.0751 245408 192
  209.0933 43820.1 34
  225.0706 1893.5 1
  243.081 1273329.9 999
//