MassBank Record: MSBNK-RIKEN_NPDepo-NGA04583
ACCESSION: MSBNK-RIKEN_NPDepo-NGA04583
RECORD_TITLE: Ajugalide E; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-1000090000-dad9e9738874919caad9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.2 1.1 1
58.3 4.61 4
58.4 10.84 10
58.5 16.1 16
58.6 16.57 16
58.7 13.53 13
58.8 11.55 11
58.9 11.59 11
59.0 10.31 10
59.1 6.25 6
59.2 2.09 2
500.3 4.51 4
500.4 4.37 4
500.5 7.54 7
500.6 20.83 20
500.7 38.16 38
500.8 46.52 46
500.9 41.47 41
501.0 34.87 34
501.1 42.79 42
501.2 67.23 67
501.3 93.41 93
501.4 100.0 99
501.5 76.8 76
501.6 36.7 36
501.7 4.78 4
518.9 2.26 2
519.0 4.12 4
519.1 6.57 6
519.2 8.46 8
519.3 8.3 8
519.4 5.9 5
519.5 2.85 2
//
system version 2.2.8-SNAPSHOT