ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3420
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

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
//