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MassBank Record: BML00287

Biotin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00287
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.470

CH$NAME: Biotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O3S
CH$EXACT_MASS: 244.088163
CH$SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
CH$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)
CH$LINK: CAS 58-85-5
CH$LINK: CHEMSPIDER 248
CH$LINK: PUBCHEM CID:253
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.467
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 227
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0690000000-f8071280c8a65bcd43b7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  100.022 31 47
  100.0761 26 40
  123.0173 90 137
  123.0307 48 73
  130.0655 21 32
  143.0236 24 37
  147.0265 26 40
  165.1 24 37
  166.0714 68 104
  167.0469 26 40
  167.06 25 38
  185.0689 21 32
  199.091 75 114
  209.0769 48 73
  227.0844 655 999
  227.1158 27 41
//

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