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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04584

Ajugalide E; 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-NGA04584
RECORD_TITLE: Ajugalide E; 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: 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$SPLASH: splash10-0udi-0000090000-ffcaad256d12383befe3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.2 0.74 0
  58.3 2.61 2
  58.4 6.72 6
  58.5 11.1 11
  58.6 13.03 13
  58.7 12.48 12
  58.8 11.43 11
  58.9 10.2 10
  59.0 7.51 7
  59.1 3.78 3
  500.0 1.28 1
  500.1 2.99 2
  500.2 5.55 5
  500.3 7.29 7
  500.4 8.05 8
  500.5 12.48 12
  500.6 26.17 26
  500.7 43.09 43
  500.8 52.03 51
  500.9 50.76 50
  501.0 50.93 50
  501.1 63.11 63
  501.2 84.03 83
  501.3 99.95 99
  501.4 96.98 96
  501.5 70.91 70
  501.6 33.57 33
  501.7 5.06 5
  501.8 0.0 0
  518.7 0.58 0
  518.8 1.86 1
  518.9 5.14 5
  519.0 8.93 8
  519.1 10.91 10
  519.2 10.25 10
  519.3 7.87 7
  519.4 5.05 5
  519.5 2.59 2
//

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