ACCESSION: MSBNK-Fiocruz-FIO00019
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 123.026500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-060a-1900000000-11a5d4190980b5a6935f
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  79.053500 144.000000 29
  81.068400 104.000000 21
  82.027200 167.000000 34
  85.009600 181.000000 37
  91.054600 323.000000 66
  93.070300 209.000000 43
  94.065000 142.000000 29
  95.085200 189.000000 39
  96.080500 110.000000 22
  97.039500 2963.000000 605
  98.096400 113.000000 23
  99.026200 232.000000 47
  100.021700 323.000000 66
  101.042100 176.000000 36
  102.000500 120.000000 24
  103.054500 176.000000 36
  105.070000 3250.000000 663
  106.066800 260.000000 53
  107.085800 235.000000 48
  108.081100 540.000000 110
  109.065100 181.000000 37
  110.096200 125.000000 26
  111.026400 906.000000 185
  112.021600 549.000000 112
  113.042100 455.000000 93
  114.037200 126.000000 26
  115.055300 407.000000 83
  118.065300 161.000000 33
  120.080900 367.000000 75
  121.065000 280.000000 57
  122.096600 553.000000 113
  123.026500 4894.000000 999
  124.029400 290.000000 59
  125.042000 877.000000 179
  126.001300 202.000000 41
  130.066600 145.000000 30
  131.028100 102.000000 21
  132.080700 341.000000 70
  133.088800 591.000000 121
  134.060300 239.000000 49
  136.076100 182.000000 37
  137.071100 257.000000 52
  138.001000 625.000000 128
  139.057800 2631.000000 537
  140.054900 272.000000 56
  141.053900 125.000000 26
  142.032400 173.000000 35
  143.027300 321.000000 66
  148.076100 267.000000 55
  149.041900 655.000000 134
  150.091500 254.000000 52
  151.086800 969.000000 198
  152.093400 189.000000 39
  153.102300 517.000000 106
  154.068600 291.000000 59
  155.027700 232.000000 47
  156.084400 486.000000 99
  163.086600 306.000000 62
  164.052900 212.000000 43
  165.102500 353.000000 72
  166.068400 1655.000000 338
  167.052600 948.000000 194
  181.097200 102.000000 21
  182.063400 307.000000 63
  184.079000 1075.000000 219
  185.074800 530.000000 108
  192.047900 345.000000 70
  199.089800 1007.000000 206
  200.092200 107.000000 22
  209.074200 357.000000 73
  227.084800 1239.000000 253
  228.087500 128.000000 26
//