MassBank Record: MSBNK-Washington_State_Univ-BML00176
ACCESSION: MSBNK-Washington_State_Univ-BML00176
RECORD_TITLE: Capensine; 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 1.050
CH$NAME: Capensine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H16O5
CH$EXACT_MASS: 276.099774
CH$SMILES: CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1O)OC)C
CH$IUPAC: InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3
CH$LINK: CHEMSPIDER
559932
CH$LINK: PUBCHEM
CID:644959
CH$LINK: INCHIKEY
QJZRVRVZRIXGMR-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.744
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 209
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0960000000-128c5b41216415eec68f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.0487 41 79
110.0296 25 48
133.0288 40 77
135.044 99 191
138.0322 21 41
149.0194 183 353
149.0309 20 39
163.0362 131 253
177.0177 29 56
181.0458 22 42
181.0569 25 48
194.02 117 226
209.0442 518 999
//