MassBank Record: MSBNK-Washington_State_Univ-BML00970
ACCESSION: MSBNK-Washington_State_Univ-BML00970
RECORD_TITLE: 8-Methoxypsoralen; 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 0.909
CH$NAME: 8-Methoxypsoralen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.042259
CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
CH$LINK: CAS
298-81-7
CH$LINK: CHEMSPIDER
3971
CH$LINK: PUBCHEM
CID:4114
CH$LINK: INCHIKEY
QXKHYNVANLEOEG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8020830
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.673
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 202
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0970000000-82c4c7eefd54ad509f69
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
105.0709 26 12
115.0539 191 89
117.0674 49 23
118.0398 150 70
118.0442 30 14
129.0323 38 18
130.0425 39 18
131.0474 151 70
132.0192 23 11
143.05 33 15
145.0274 34 16
145.0312 49 23
145.062 35 16
146.037 173 80
157.0277 51 24
158.0388 92 43
161.0588 769 356
161.0962 38 18
173.0226 55 25
173.0574 90 42
174.0305 1074 498
174.0684 52 24
174.0924 22 10
185.0227 130 60
185.0269 96 45
189.0546 115 53
189.0613 28 13
202.0252 2155 999
202.0627 36 17
202.0764 65 30
202.157 30 14
217.0485 646 299
//