MassBank Record: MSBNK-RIKEN_NPDepo-NGA02947
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02947
RECORD_TITLE: 7-O-acetyldaphnoretin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: 7-O-acetyldaphnoretin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C21H14O8
CH$EXACT_MASS: 394.3409
CH$SMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
CH$IUPAC: InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
CH$LINK: CAS
17064-09-4
CH$LINK: INCHIKEY
JGZOXTSCOZGQNQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:1269245
AC$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$SPLASH: splash10-0udi-0009000000-f5427a123672eeb0d67c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
352.2 0.38 0
352.3 2.63 2
352.4 7.2 7
352.5 14.05 14
352.6 23.7 23
352.7 37.72 37
352.8 56.62 56
352.9 77.07 76
353.0 92.97 92
353.1 100.0 99
353.2 97.12 97
353.3 83.84 83
353.4 60.26 60
353.5 31.67 31
353.6 8.28 8
353.7 0.0 0
394.5 1.74 1
394.6 2.94 2
394.7 4.73 4
394.8 7.09 7
394.9 9.69 9
395.0 11.87 11
395.1 12.96 12
395.2 12.67 12
395.3 10.89 10
395.4 7.7 7
395.5 3.88 3
//
system version 2.2.8-SNAPSHOT