MassBank Record: FIO00019



 Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //