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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04109

Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04109
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-02ti-0900000000-1470d1f249f3dfe137dd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  134.3 4.3 4
  134.4 6.64 6
  134.5 9.8 9
  134.6 11.79 11
  134.7 10.69 10
  134.8 7.18 7
  136.1 4.32 4
  136.2 6.42 6
  136.3 9.13 9
  136.4 10.12 10
  136.5 8.09 8
  138.2 1.65 1
  138.3 2.89 2
  138.4 11.23 11
  138.5 29.4 29
  138.6 50.13 50
  138.7 60.29 60
  138.8 54.43 54
  138.9 39.75 39
  139.0 26.3 26
  139.1 17.04 17
  139.2 10.0 9
  139.3 5.16 5
  164.5 0.01 0
  164.6 2.37 2
  164.7 15.25 15
  164.8 44.23 44
  164.9 79.12 79
  165.0 98.1 98
  165.1 88.31 88
  165.2 57.82 57
  165.3 29.11 29
  165.4 8.03 8
//

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