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) \n

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$LINK: PUBCHEM SID:3420
AC$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 //