MassBank Record: KO000353



 Biotin; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000353
RECORD_TITLE: Biotin; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 243 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fxx-3920000000-f0b9613cbd9371e4be92 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 33.300 69307.0 11 42.000 4440598.5 707 46.000 24752.5 4 59.300 178218.0 28 68.400 579208.5 92 72.100 49505.0 8 72.900 173267.5 28 73.900 638614.5 102 79.400 24752.5 4 80.700 49505.0 8 82.300 44554.5 7 82.800 64356.5 10 85.000 34653.5 6 91.300 153465.5 24 92.800 138614.0 22 93.900 59406.0 9 95.100 539604.5 86 96.300 148515.0 24 97.400 306931.0 49 98.100 54455.5 9 99.400 24752.5 4 100.900 39604.0 6 103.300 331683.5 53 104.800 44554.5 7 109.100 99010.0 16 110.000 133663.5 21 111.300 465347.0 74 113.100 64356.5 10 114.300 14851.5 2 114.900 14851.5 2 119.500 39604.0 6 120.900 44554.5 7 122.300 4940599.0 787 124.000 89109.0 14 127.100 34653.5 6 129.800 316832.0 50 132.800 153465.5 24 133.400 89109.0 14 134.900 425743.0 68 136.000 59406.0 9 136.800 49505.0 8 139.200 1460397.5 233 139.700 113861.5 18 140.500 34653.5 6 145.300 59406.0 9 146.900 29703.0 5 148.300 148515.0 24 149.000 19802.0 3 150.700 29703.0 5 152.900 272277.5 43 154.000 356436.0 57 156.300 2777230.5 442 157.000 34653.5 6 163.500 1074258.5 171 165.400 797030.5 127 166.200 6272283.5 999 168.100 34653.5 6 170.300 39604.0 6 179.100 321782.5 51 181.100 39604.0 6 183.300 24752.5 4 189.100 24752.5 4 191.200 153465.5 24 197.200 435644.0 69 197.600 118812.0 19 199.300 306931.0 49 200.400 4138618.0 659 207.000 153465.5 24 209.200 168317.0 27 209.700 14851.5 2 212.200 34653.5 6 227.400 44554.5 7 237.100 14851.5 2 243.300 2693072.0 429 268.000 34653.5 6 312.400 34653.5 6 327.300 14851.5 2 //