ACCESSION: MSBNK-RIKEN_NPDepo-NGA01119
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Aucubin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₂₂O₉
CH$EXACT_MASS: 346.3372
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: CHEMSPIDER 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$SPLASH: splash10-014i-0009000000-531d5bddb2f626150b9a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  202.8 2.11 2
  202.9 3.32 3
  203.0 4.64 4
  203.1 5.26 5
  203.2 4.53 4
  203.3 2.81 2
  368.1 0.62 0
  368.2 1.16 1
  368.3 5.87 5
  368.4 16.08 16
  368.5 26.78 26
  368.6 33.47 33
  368.7 37.42 37
  368.8 44.35 44
  368.9 57.69 57
  369.0 74.96 74
  369.1 90.72 90
  369.2 100.0 99
  369.3 97.28 97
  369.4 77.75 77
  369.5 44.95 44
  369.6 13.39 13
  369.7 0.05 0
//