MassBank Record: MSBNK-Washington_State_Univ-BML00229
ACCESSION: MSBNK-Washington_State_Univ-BML00229
RECORD_TITLE: Capensine; LC-ESI-QTOF; MS2; CE 40 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 1.051
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.753
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 163
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-08g0-0900000000-6f67de7b841078c4221a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
105.0304 91 64
107.0143 1204 845
107.0441 59 41
107.0621 47 33
107.097 29 20
107.326 20 14
107.7293 31 22
110.9402 73 51
112.4442 65 46
113.8482 20 14
117.1293 220 154
119.0122 217 152
119.0475 23 16
135.0084 1072 753
135.0328 47 33
135.0456 49 34
135.1034 21 15
135.7393 27 19
135.9764 32 22
137.4605 111 78
144.4919 23 16
147.0123 53 37
148.9168 37 26
154.0014 20 14
158.8725 30 21
159.0028 46 32
163.0017 1423 999
163.0448 56 39
163.0889 24 17
163.1226 29 20
163.6274 20 14
164.3103 25 18
177.0147 48 34
187.856 27 19
188.7099 50 35
190.9969 385 270
191.0313 22 15
194.1799 21 15
210.1081 29 20
210.6162 21 15
214.5101 38 27
230.0365 26 18
252.8719 23 16
//