ACCESSION: MSBNK-Fiocruz-FIO00018
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 227.085000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0940000000-54c1616d9935143625fc
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  97.039800 3011.000000 139
  98.096700 260.000000 12
  100.021900 295.000000 14
  101.042400 233.000000 11
  105.070000 1896.000000 87
  107.085800 362.000000 17
  108.080900 501.000000 23
  111.026400 487.000000 22
  112.022000 290.000000 13
  113.042300 652.000000 30
  115.057000 642.000000 30
  120.080900 249.000000 11
  121.065100 534.000000 25
  122.096600 686.000000 32
  123.026600 4935.000000 227
  124.029100 262.000000 12
  125.042100 911.000000 42
  131.027700 345.000000 16
  132.081000 276.000000 13
  133.065100 551.000000 25
  136.075800 226.000000 10
  138.001100 376.000000 17
  139.057900 4689.000000 216
  143.027600 938.000000 43
  148.076000 400.000000 18
  149.042200 1153.000000 53
  150.091600 752.000000 35
  151.086700 1503.000000 69
  153.102700 650.000000 30
  154.068900 360.000000 17
  155.027800 387.000000 18
  156.084500 975.000000 45
  163.086600 473.000000 22
  164.053500 326.000000 15
  165.102400 596.000000 27
  166.068700 5179.000000 238
  167.052700 4670.000000 215
  168.056300 482.000000 22
  181.097400 381.000000 18
  182.063700 1073.000000 49
  184.079200 4736.000000 218
  185.075600 1281.000000 59
  186.075700 322.000000 15
  192.047800 1291.000000 59
  193.097500 324.000000 15
  199.090000 5761.000000 265
  200.093100 568.000000 26
  201.086600 275.000000 13
  209.074500 2884.000000 133
  210.058600 347.000000 16
  227.085000 21715.000000 999
  228.087900 2234.000000 103
  229.081500 917.000000 42
//