ACCESSION: MSBNK-RIKEN_NPDepo-NGA04582
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$SPLASH: splash10-0zfr-0000096000-c63f0f2801d94f9b52b0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  500.3 0.09 0
  500.4 1.85 1
  500.5 8.28 8
  500.6 20.84 20
  500.7 35.58 35
  500.8 48.09 48
  500.9 57.85 57
  501.0 66.75 66
  501.1 76.16 76
  501.2 87.46 87
  501.3 98.86 98
  501.4 100.0 99
  501.5 79.76 79
  501.6 43.15 43
  501.7 10.34 10
  501.8 0.48 0
  518.6 0.57 0
  518.7 1.91 1
  518.8 4.67 4
  518.9 7.1 7
  519.0 6.96 6
  519.1 4.3 4
  519.2 1.44 1
  560.8 0.62 0
  560.9 2.1 2
  561.0 5.93 5
  561.1 10.56 10
  561.2 12.58 12
  561.3 10.95 10
  561.4 8.32 8
  561.5 7.18 7
  561.6 6.66 6
  561.7 5.34 5
  561.8 3.29 3
  606.2 0.14 0
  606.3 1.57 1
  606.4 8.98 8
  606.5 19.78 19
  606.6 28.56 28
  606.7 33.03 32
  606.8 37.83 37
  606.9 49.26 49
  607.0 67.31 67
  607.1 83.81 83
  607.2 88.27 88
  607.3 76.3 76
  607.4 53.35 53
  607.5 29.68 29
  607.6 12.37 12
  607.7 2.72 2
//