ACCESSION: MSBNK-EPA-ENTACT_AGILENT000393
RECORD_TITLE: 5-Methoxypsoralen; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Methoxypsoralen
CH$NAME: DTXSID1025560
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.0422587444
CH$SMILES: COC1=C2C=COC2=CC2OC(=O)C=CC=21
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: CAS 484-20-8
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2355

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495351961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0290000000-06e704e1aa8dd2a86ec0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.017841 1.137693 11
  55.054227 1.778681 17
  69.069877 2.51972 25
  79.054227 1.094566 10
  81.018235 1.092226 10
  83.049141 1.603598 16
  101.02332 4.094172 40
  111.044056 1.314152 13
  115.054227 3.795207 37
  130.041316 1.060751 10
  131.049141 4.546972 45
  143.049141 2.180495 21
  146.036231 4.059835 40
  158.036231 2.026831 20
  161.059706 1.499596 14
  173.059706 5.166154 51
  174.031145 13.740277 137
  202.02606 99.999999 999
  217.049535 45.044999 449
//