ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3420
CH$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 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
//