MassBank Record: NGA01117



 Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01117
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Aucubin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H22O9 CH$EXACT_MASS: 346.33719 CH$SMILES: OCC1=C[C@@H](O)[C@@H]2C=COC(OC3OC(CO)C(O)C(O)C3O)[C@H]12 CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9?,10+,11?,12?,13?,14?,15?/m0/s1 CH$LINK: CAS 479-98-1 CH$LINK: PUBCHEM CID:82585 CH$LINK: INCHIKEY RJWJHRPNHPHBRN-JKKFXBJFSA-N
AC$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+Na]+
PK$SPLASH: splash10-014i-0009000000-be6f105dbb071c091e24 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 368.2 0.8 0 368.3 2.75 2 368.4 6.21 6 368.5 10.42 10 368.6 15.49 15 368.7 24.06 24 368.8 39.08 39 368.9 58.63 58 369.0 76.8 76 369.1 90.6 90 369.2 100.0 99 369.3 99.81 99 369.4 81.54 81 369.5 47.55 47 369.6 14.49 14 369.7 0.0 0 //