MassBank Record: NGA04111



 Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04111
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-001i-0900000000-e90df011f70f8eac4146 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 138.4 2.27 2 138.5 5.58 5 138.6 13.48 13 138.7 24.46 24 138.8 32.71 32 138.9 32.9 32 139.0 25.51 25 139.1 15.69 15 139.2 7.98 7 139.3 3.69 3 164.7 5.51 5 164.8 13.68 13 164.9 25.46 25 165.0 32.1 32 165.1 29.12 29 165.2 20.03 20 165.3 11.05 11 165.4 5.48 5 182.2 1.9 1 182.3 6.21 6 182.4 20.32 20 182.5 47.05 47 182.6 77.61 77 182.7 97.4 97 182.8 99.62 99 182.9 92.22 92 183.0 87.96 87 183.1 88.3 88 183.2 82.01 81 183.3 60.95 60 183.4 31.72 31 183.5 8.57 8 344.2 2.74 2 344.3 7.94 7 344.4 17.66 17 344.5 25.74 25 344.6 25.4 25 344.7 17.2 17 344.8 8.37 8 //