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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04577

Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04577
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Clerodane diterpenoids

CH$NAME: Ajugalide E
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C31H46O9
CH$EXACT_MASS: 562.7069
CH$SMILES: CC(=O)O[C@H](CC1C(C)OC(=O)C1C)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15?,16?,18?,19?,21-,23+,24?,25?,26+,28+,29+,30+,31+/m0/s1
CH$LINK: CAS 866016-98-0
CH$LINK: INCHIKEY GFPSWBAAJFSDOH-WXKJYEQQSA-N
CH$LINK: PUBCHEM CID:44662927

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$SPLASH: splash10-0a4i-0000019000-058684aa323b3ec4c73a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  500.6 1.3 1
  500.7 1.97 1
  500.8 3.47 3
  500.9 5.35 5
  501.0 7.07 7
  501.1 8.37 8
  501.2 8.6 8
  501.3 6.91 6
  501.4 3.71 3
  501.5 0.82 0
  560.4 0.21 0
  560.5 1.38 1
  560.6 3.29 3
  560.7 4.75 4
  560.8 4.83 4
  560.9 4.4 4
  561.0 5.34 5
  561.1 7.9 7
  561.2 10.0 9
  561.3 9.42 9
  561.4 6.2 6
  561.5 2.42 2
  606.2 0.02 0
  606.3 0.37 0
  606.4 5.18 5
  606.5 15.66 15
  606.6 29.34 29
  606.7 41.76 41
  606.8 50.11 50
  606.9 55.95 55
  607.0 63.08 63
  607.1 73.32 73
  607.2 85.36 85
  607.3 96.11 96
  607.4 100.0 99
  607.5 89.49 89
  607.6 62.47 62
  607.7 28.95 28
  607.8 4.23 4
  607.9 0.0 0
//

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