ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3420
CH$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 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.
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  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
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  100.900 39604.0 6
  103.300 331683.5 53
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  109.100 99010.0 16
  110.000 133663.5 21
  111.300 465347.0 74
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  114.300 14851.5 2
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//