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
//