ACCESSION: MSBNK-Fiocruz-FIO00020
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.02.27)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB004_Biotin_pos_50eV_CB000006.txt

CH$NAME: Biotin
CH$COMPOUND_CLASS: Natural Product; Cofactor
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$LINK: KEGG C00120
CH$LINK: KNAPSACK C00000756
CH$LINK: NIKKAJI J94.599D
CH$LINK: PUBCHEM 3420
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 123.026400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-074j-2900000000-e841b569650afc851aa0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.054400 576.000000 180
  93.070300 258.000000 81
  94.065200 272.000000 85
  97.039700 2621.000000 819
  99.026700 307.000000 96
  100.021600 358.000000 112
  103.054300 363.000000 113
  105.070100 2497.000000 780
  106.066700 370.000000 116
  108.080900 461.000000 144
  111.026500 1057.000000 330
  112.021800 573.000000 179
  113.042400 305.000000 95
  115.054800 252.000000 79
  118.065300 250.000000 78
  120.080700 307.000000 96
  122.096500 261.000000 82
  123.026400 3197.000000 999
  124.030000 246.000000 77
  125.029500 532.000000 166
  132.080800 341.000000 107
  133.088800 338.000000 106
  134.018800 255.000000 80
  138.000800 583.000000 182
  139.057600 618.000000 193
  151.086700 255.000000 80
//