ACCESSION: MSBNK-RIKEN_NPDepo-NGA00740
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-a12e2f27ddc10e947336
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  296.9 2.84 2
  297.0 5.16 5
  297.1 8.58 8
  297.2 10.94 10
  297.3 10.15 10
  297.4 6.47 6
  297.5 2.42 2
  350.5 2.63 2
  350.6 4.42 4
  350.7 7.73 7
  350.8 15.94 15
  350.9 32.63 32
  351.0 57.06 57
  351.1 82.05 81
  351.2 98.26 98
  351.3 100.0 99
  351.4 86.51 86
  351.5 60.82 60
  351.6 30.68 30
  351.7 7.15 7
  351.8 0.0 0
//