ACCESSION: MSBNK-RIKEN_NPDepo-NGA04578
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$SPLASH: splash10-0a4i-0000019000-e10efc9f4f82f1297f7b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  500.6 1.64 1
  500.7 2.65 2
  500.8 4.55 4
  500.9 6.73 6
  501.0 8.2 8
  501.1 8.47 8
  501.2 7.48 7
  501.3 5.34 5
  501.4 2.69 2
  501.5 0.65 0
  560.5 0.91 0
  560.6 2.25 2
  560.7 3.51 3
  560.8 4.02 4
  560.9 4.32 4
  561.0 5.82 5
  561.1 8.8 8
  561.2 11.34 11
  561.3 11.0 10
  561.4 7.48 7
  561.5 3.01 3
  561.6 0.28 0
  606.2 0.0 0
  606.3 0.29 0
  606.4 4.34 4
  606.5 13.81 13
  606.6 26.9 26
  606.7 39.45 39
  606.8 48.37 48
  606.9 55.02 54
  607.0 63.9 63
  607.1 77.23 77
  607.2 91.46 91
  607.3 100.0 99
  607.4 97.66 97
  607.5 82.3 82
  607.6 55.89 55
  607.7 26.41 26
  607.8 4.63 4
  607.9 0.0 0
//