MassBank Record: NGA03895



 Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03895
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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, Andrographolide diterpenoids

CH$NAME: Andrographolide CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H30O5 CH$EXACT_MASS: 350.45910000000003 CH$SMILES: C=C1CCC2C(C)(CO)C(O)CC[C@]2(C)C1C/C=C1/C(=O)OCC1O CH$IUPAC: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14?,15?,16?,17?,19-,20?/m1/s1 CH$LINK: CAS 5508-58-7 CH$LINK: PUBCHEM CID:304590 16735664 CH$LINK: INCHIKEY BOJKULTULYSRAS-JBOCACNOSA-N
AC$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$SPLASH: splash10-001r-0069000000-e3faaf0bdb3e2366c135 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 286.4 0.05 0 286.5 1.5 1 286.6 7.26 7 286.7 18.34 18 286.8 32.91 32 286.9 47.93 47 287.0 60.24 60 287.1 68.5 68 287.2 73.28 73 287.3 73.96 73 287.4 66.9 66 287.5 49.54 49 287.6 26.46 26 287.7 7.32 7 287.8 0.07 0 330.3 1.51 1 330.4 3.64 3 330.5 7.99 7 330.6 17.34 17 330.7 32.26 32 330.8 52.59 52 330.9 74.78 74 331.0 92.16 92 331.1 100.0 99 331.2 99.62 99 331.3 94.28 94 331.4 82.31 82 331.5 59.98 59 331.6 31.04 31 331.7 7.09 7 331.8 0.21 0 //