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MassBank Record: KO000351

Biotin; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000351
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B020

CH$NAME: Biotin
CH$NAME: Vitamin H
CH$NAME: Coenzyme R
CH$NAME: D-Biotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O3S
CH$EXACT_MASS: 244.08816
CH$SMILES: OC(=O)CCCC[C@H](S1)[C@@H](N2)[C@@H](NC(=O)2)C1
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: CHEMPDB BTN
CH$LINK: KEGG C00120
CH$LINK: NIKKAJI J94.599D
CH$LINK: PUBCHEM SID:3420
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 243
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0090000000-c0f81ee86772310db415
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  89.200 39604.0 1
  92.900 54455.5 1
  96.800 19802.0 1
  110.900 14851.5 1
  134.400 39604.0 1
  155.600 64356.5 1
  160.600 14851.5 1
  165.300 44554.5 1
  165.900 183168.5 1
  173.100 44554.5 1
  175.900 485149.0 2
  178.800 24752.5 1
  197.500 24752.5 1
  199.200 574258.0 2
  199.800 782179.0 3
  207.000 5311886.5 20
  209.400 316832.0 1
  243.200 270965617.5 999
  244.100 1762378.0 6
  294.900 9901.0 1
  312.300 39604.0 1
//

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