MassBank Record: KO000354



 Biotin; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000354
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 243 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9400000000-107f2a44f521c2513578 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 33.400 163366.5 25 39.800 9901.0 2 42.000 6435650.0 999 45.700 49505.0 8 47.000 133663.5 21 52.000 44554.5 7 59.000 381188.5 59 68.000 435644.0 68 68.300 242574.5 38 69.500 54455.5 8 72.100 272277.5 42 73.100 217822.0 34 74.200 599010.5 93 77.100 34653.5 5 78.800 29703.0 5 82.000 143564.5 22 82.900 103960.5 16 85.200 94059.5 15 85.500 14851.5 2 91.200 158416.0 25 92.800 79208.0 12 94.400 74257.5 12 95.000 707921.5 110 96.300 148515.0 23 96.900 227723.0 35 100.800 59406.0 9 103.200 584159.0 91 104.900 44554.5 7 108.000 59406.0 9 109.000 79208.0 12 109.900 89109.0 14 111.100 148515.0 23 113.000 64356.5 10 118.800 24752.5 4 121.300 29703.0 5 121.900 549505.5 85 122.900 44554.5 7 124.300 24752.5 4 129.900 202970.5 32 133.200 49505.0 8 134.000 54455.5 8 134.900 198020.0 31 136.200 103960.5 16 136.700 59406.0 9 139.100 668317.5 104 139.700 49505.0 8 142.000 9901.0 2 145.000 54455.5 8 147.400 29703.0 5 148.300 39604.0 6 151.000 24752.5 4 151.900 54455.5 8 153.100 207921.0 32 154.200 207921.0 32 155.900 326733.0 51 156.600 29703.0 5 163.400 148515.0 23 164.200 19802.0 3 165.200 128713.0 20 166.200 336634.0 52 167.600 29703.0 5 179.400 24752.5 4 191.000 14851.5 2 197.200 49505.0 8 198.000 29703.0 5 206.800 19802.0 3 227.600 9901.0 2 243.400 39604.0 6 //