MassBank Record: MSBNK-RIKEN_NPDepo-NGA03895
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03895
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Andrographolide diterpenoids
CH$NAME: Andrographolide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H30O5
CH$EXACT_MASS: 350.4591
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: CHEMSPIDER
304590 16735664
CH$LINK: INCHIKEY
BOJKULTULYSRAS-JBOCACNOSA-N
CH$LINK: PUBCHEM
CID:24957530
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
//
system version 2.2.8-SNAPSHOT