ACCESSION: MSBNK-RIKEN_NPDepo-NGA04579
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0000049000-89e6528486efec6742c3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  500.3 0.61 0
  500.4 2.4 2
  500.5 4.99 4
  500.6 7.49 7
  500.7 10.22 10
  500.8 14.16 14
  500.9 18.6 18
  501.0 21.23 21
  501.1 22.36 22
  501.2 26.44 26
  501.3 34.92 34
  501.4 40.29 40
  501.5 33.6 33
  501.6 17.12 17
  501.7 2.66 2
  560.4 0.71 0
  560.5 2.92 2
  560.6 6.28 6
  560.7 9.22 9
  560.8 10.61 10
  560.9 10.73 10
  561.0 10.02 10
  561.1 8.66 8
  561.2 7.91 7
  561.3 9.17 9
  561.4 11.04 11
  561.5 10.21 10
  561.6 6.05 6
  561.7 1.7 1
  606.2 0.27 0
  606.3 1.71 1
  606.4 3.97 3
  606.5 6.87 6
  606.6 13.12 13
  606.7 27.2 27
  606.8 48.4 48
  606.9 67.14 67
  607.0 75.15 75
  607.1 76.62 76
  607.2 82.5 82
  607.3 94.35 94
  607.4 100.0 99
  607.5 86.64 86
  607.6 55.25 55
  607.7 21.24 21
  607.8 0.93 0
//