ACCESSION: MSBNK-RIKEN_NPDepo-NGA04581
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0zfr-0000096000-150b8ceee708a6257e81
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  500.3 0.09 0
  500.4 1.03 1
  500.5 5.31 5
  500.6 16.36 16
  500.7 30.19 30
  500.8 42.65 42
  500.9 53.54 53
  501.0 64.48 64
  501.1 75.81 75
  501.2 88.28 88
  501.3 99.96 99
  501.4 100.0 99
  501.5 77.49 77
  501.6 39.38 39
  501.7 7.46 7
  501.8 0.34 0
  518.6 0.36 0
  518.7 1.96 1
  518.8 5.4 5
  518.9 8.62 8
  519.0 8.73 8
  519.1 5.55 5
  519.2 1.9 1
  560.8 1.47 1
  560.9 3.15 3
  561.0 7.31 7
  561.1 12.63 12
  561.2 16.03 16
  561.3 16.6 16
  561.4 15.98 15
  561.5 14.8 14
  561.6 11.82 11
  561.7 7.34 7
  561.8 3.74 3
  561.9 1.56 1
  606.2 0.28 0
  606.3 2.47 2
  606.4 11.93 11
  606.5 24.31 24
  606.6 32.57 32
  606.7 35.44 35
  606.8 39.28 39
  606.9 49.12 49
  607.0 63.41 63
  607.1 76.9 76
  607.2 82.89 82
  607.3 75.11 75
  607.4 54.19 54
  607.5 29.82 29
  607.6 11.97 11
  607.7 2.86 2
//