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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04580

Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04580
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$SPLASH: splash10-0a4i-0000049000-9498bde9f7504ef9a1ff
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  500.3 0.41 0
  500.4 1.91 1
  500.5 5.07 5
  500.6 9.22 9
  500.7 13.5 13
  500.8 17.62 17
  500.9 21.66 21
  501.0 25.26 25
  501.1 28.29 28
  501.2 31.82 31
  501.3 35.48 35
  501.4 34.87 34
  501.5 25.93 25
  501.6 11.88 11
  501.7 1.48 1
  560.4 0.31 0
  560.5 1.56 1
  560.6 3.9 3
  560.7 6.55 6
  560.8 8.57 8
  560.9 9.56 9
  561.0 9.46 9
  561.1 8.86 8
  561.2 9.34 9
  561.3 11.51 11
  561.4 13.0 12
  561.5 10.87 10
  561.6 5.79 5
  561.7 1.49 1
  606.2 0.19 0
  606.3 1.58 1
  606.4 4.62 4
  606.5 9.08 9
  606.6 16.77 16
  606.7 31.52 31
  606.8 53.26 53
  606.9 72.85 72
  607.0 80.29 80
  607.1 78.38 78
  607.2 80.56 80
  607.3 91.99 91
  607.4 100.0 99
  607.5 87.98 87
  607.6 55.54 55
  607.7 19.86 19
  607.8 0.9 0
//

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