MassBank Record: NGA04584



 Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA04584
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-0udi-0000090000-ffcaad256d12383befe3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 58.2 0.74 0 58.3 2.61 2 58.4 6.72 6 58.5 11.1 11 58.6 13.03 13 58.7 12.48 12 58.8 11.43 11 58.9 10.2 10 59.0 7.51 7 59.1 3.78 3 500.0 1.28 1 500.1 2.99 2 500.2 5.55 5 500.3 7.29 7 500.4 8.05 8 500.5 12.48 12 500.6 26.17 26 500.7 43.09 43 500.8 52.03 51 500.9 50.76 50 501.0 50.93 50 501.1 63.11 63 501.2 84.03 83 501.3 99.95 99 501.4 96.98 96 501.5 70.91 70 501.6 33.57 33 501.7 5.06 5 501.8 0.0 0 518.7 0.58 0 518.8 1.86 1 518.9 5.14 5 519.0 8.93 8 519.1 10.91 10 519.2 10.25 10 519.3 7.87 7 519.4 5.05 5 519.5 2.59 2 //