MassBank Record: MSBNK-RIKEN_NPDepo-NGA01409
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01409
RECORD_TITLE: Peucedanin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Peucedanin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C15H14O4
CH$EXACT_MASS: 258.2764
CH$SMILES: COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12
CH$IUPAC: InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
CH$LINK: CAS
133-26-6
CH$LINK: CHEMSPIDER
8297
CH$LINK: INCHIKEY
YQBNJPACAUPNLV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10157897
CH$LINK: PUBCHEM
CID:8616
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0090000000-e0fbdef3de37c56158d3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
258.2 0.55 0
258.3 1.95 1
258.4 4.69 4
258.5 8.86 8
258.6 15.27 15
258.7 26.44 26
258.8 44.61 44
258.9 67.68 67
259.0 88.48 88
259.1 100.0 99
259.2 99.92 99
259.3 88.52 88
259.4 66.28 66
259.5 37.36 37
259.6 11.66 11
259.7 0.0 0
//
system version 2.2.8-SNAPSHOT