ACCESSION: MSBNK-RIKEN_NPDepo-NGA04583
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$SPLASH: splash10-0udi-1000090000-dad9e9738874919caad9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.2 1.1 1
  58.3 4.61 4
  58.4 10.84 10
  58.5 16.1 16
  58.6 16.57 16
  58.7 13.53 13
  58.8 11.55 11
  58.9 11.59 11
  59.0 10.31 10
  59.1 6.25 6
  59.2 2.09 2
  500.3 4.51 4
  500.4 4.37 4
  500.5 7.54 7
  500.6 20.83 20
  500.7 38.16 38
  500.8 46.52 46
  500.9 41.47 41
  501.0 34.87 34
  501.1 42.79 42
  501.2 67.23 67
  501.3 93.41 93
  501.4 100.0 99
  501.5 76.8 76
  501.6 36.7 36
  501.7 4.78 4
  518.9 2.26 2
  519.0 4.12 4
  519.1 6.57 6
  519.2 8.46 8
  519.3 8.3 8
  519.4 5.9 5
  519.5 2.85 2
//