MassBank Record: NGA04578



 Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04578
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Clerodane diterpenoids

CH$NAME: Ajugalide E CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C31H46O9 CH$EXACT_MASS: 562.70687 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
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 //