MassBank Record: KO000352



 Biotin; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000352
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 243 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0190000000-016eb89528e564c74720 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 42.000 509901.5 7 59.200 84158.5 1 67.800 19802.0 1 72.700 133663.5 2 73.900 519802.5 7 86.600 14851.5 1 93.100 99010.0 1 95.000 74257.5 1 97.000 252475.5 3 98.400 29703.0 1 99.400 19802.0 1 111.100 391089.5 5 122.200 1584160.0 20 128.900 54455.5 1 130.000 39604.0 1 133.000 103960.5 1 135.100 391089.5 5 136.900 49505.0 1 138.900 198020.0 3 140.400 34653.5 1 148.000 113861.5 1 152.600 74257.5 1 155.100 39604.0 1 155.900 1500001.5 19 163.300 688119.5 9 165.200 1752477.0 22 166.300 8410899.5 108 167.500 64356.5 1 170.400 19802.0 1 173.400 79208.0 1 176.000 232673.5 3 177.100 118812.0 2 179.200 153465.5 2 183.100 79208.0 1 189.100 103960.5 1 191.300 257426.0 3 197.300 475248.0 6 197.600 89109.0 1 199.300 2559408.5 33 200.100 7509908.5 96 200.300 8821791.0 113 201.600 54455.5 1 207.400 2321784.5 30 209.400 2495052.0 32 225.100 74257.5 1 225.700 14851.5 1 227.100 29703.0 1 243.100 78005028.5 999 244.300 94059.5 1 255.300 19802.0 1 266.300 24752.5 1 269.000 39604.0 1 282.500 14851.5 1 299.300 29703.0 1 310.400 29703.0 1 311.900 158416.0 2 325.200 49505.0 1 326.900 34653.5 1 //