MassBank Record: MSBNK-EPA-ENTACT_AGILENT000393
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
//