MassBank Record: MSBNK-Washington_State_Univ-BML00287
ACCESSION: MSBNK-Washington_State_Univ-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
//