MassBank Record: MSBNK-RIKEN_NPDepo-NGA02980
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02980
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids
CH$NAME: Obtusinin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C15H18O6
CH$EXACT_MASS: 294.3071
CH$SMILES: COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O
CH$IUPAC: InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3
CH$LINK: CAS
131916-89-7
CH$LINK: INCHIKEY
WXTWDABXJFQNRI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3604942
AC$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$SPLASH: splash10-0006-0900000000-7dfed21ea0393831358e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
132.4 1.48 1
132.5 3.06 3
132.6 5.74 5
132.7 9.52 9
132.8 13.79 13
132.9 17.38 17
133.0 19.3 19
133.1 19.34 19
133.2 17.7 17
133.3 14.27 14
133.4 9.25 9
133.5 4.03 4
177.5 1.98 1
177.6 3.09 3
177.7 4.86 4
177.8 7.29 7
177.9 9.72 9
178.0 11.37 11
178.1 11.92 11
178.2 11.44 11
178.3 9.76 9
178.4 6.79 6
178.5 3.27 3
192.2 0.47 0
192.3 1.74 1
192.4 5.64 5
192.5 13.13 13
192.6 24.93 24
192.7 41.1 41
192.8 60.41 60
192.9 79.61 79
193.0 94.04 93
193.1 100.0 99
193.2 95.85 95
193.3 80.96 80
193.4 56.54 56
193.5 28.69 28
193.6 7.0 6
193.7 0.0 0
//