MassBank Record: KO000355



 Biotin; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000355
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 243 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-d08e1b3709844e1e91b0 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 33.100 207921.0 38 42.000 5495055.0 999 42.900 14851.5 3 46.100 188119.0 34 46.800 108911.0 20 52.200 34653.5 6 59.100 371287.5 68 68.200 440594.5 80 71.000 54455.5 10 72.000 277228.0 50 72.800 207921.0 38 73.900 405941.0 74 74.400 34653.5 6 77.000 19802.0 4 78.700 29703.0 5 80.700 34653.5 6 82.300 212871.5 39 83.500 118812.0 22 85.100 103960.5 19 86.900 29703.0 5 92.800 34653.5 6 93.700 24752.5 5 94.200 54455.5 10 95.300 366337.0 67 97.100 94059.5 17 98.100 39604.0 7 100.500 64356.5 12 102.800 282178.5 51 105.300 44554.5 8 106.700 34653.5 6 110.300 44554.5 8 115.400 24752.5 5 122.100 49505.0 9 126.600 19802.0 4 129.800 29703.0 5 132.300 9901.0 2 134.200 19802.0 4 135.400 143564.5 26 139.400 49505.0 9 144.900 34653.5 6 152.800 44554.5 8 154.300 54455.5 10 //