MassBank Record: MSBNK-RIKEN_NPDepo-NGA01110
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01110
RECORD_TITLE: Diphyllin; 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
CH$NAME: Diphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C21H16O7
CH$EXACT_MASS: 380.3575
CH$SMILES: COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
CH$LINK: CAS
22055-22-7
CH$LINK: CHEMSPIDER
90798
CH$LINK: INCHIKEY
VMEJANRODATDOF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20176534
CH$LINK: PUBCHEM
CID:100492
AC$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$SPLASH: splash10-001i-0009000000-d2ff95e1797f7b85eb59
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
332.5 1.3 1
332.6 2.41 2
332.7 4.5 4
332.8 7.52 7
332.9 10.91 10
333.0 13.77 13
333.1 15.24 15
333.2 14.76 14
333.3 12.21 12
333.4 8.08 8
333.5 3.68 3
336.6 1.48 1
336.7 2.79 2
336.8 4.97 4
336.9 7.67 7
337.0 10.1 10
337.1 11.54 11
337.2 11.54 11
337.3 10.0 9
337.4 7.12 7
337.5 3.71 3
350.7 2.26 2
350.8 3.38 3
350.9 4.86 4
351.0 6.38 6
351.1 7.47 7
351.2 7.77 7
351.3 7.03 7
351.4 5.16 5
351.5 2.68 2
362.4 1.83 1
362.5 2.98 2
362.6 4.58 4
362.7 7.33 7
362.8 11.5 11
362.9 16.13 16
363.0 19.68 19
363.1 21.35 21
363.2 21.12 21
363.3 18.69 18
363.4 13.65 13
363.5 7.12 7
363.6 1.76 1
380.2 0.54 0
380.3 1.79 1
380.4 4.48 4
380.5 8.84 8
380.6 16.14 16
380.7 28.64 28
380.8 47.12 47
380.9 68.5 68
381.0 87.05 86
381.1 98.23 98
381.2 100.0 99
381.3 90.38 90
381.4 68.14 68
381.5 38.08 38
381.6 11.61 11
381.7 0.05 0
//
system version 2.2.8-SNAPSHOT