ACCESSION: MSBNK-RIKEN_NPDepo-NGA03894
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0059000000-e42e4197f769b87ec812
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  286.4 0.18 0
  286.5 1.71 1
  286.6 6.44 6
  286.7 14.63 14
  286.8 26.5 26
  286.9 41.56 41
  287.0 56.61 56
  287.1 65.62 65
  287.2 64.43 64
  287.3 54.31 54
  287.4 39.54 39
  287.5 23.56 23
  287.6 9.39 9
  287.7 1.1 1
  330.3 0.12 0
  330.4 1.35 1
  330.5 5.62 5
  330.6 14.13 14
  330.7 28.06 28
  330.8 48.01 47
  330.9 71.48 71
  331.0 91.32 91
  331.1 100.0 99
  331.2 96.5 96
  331.3 85.76 85
  331.4 70.68 70
  331.5 50.02 49
  331.6 25.66 25
  331.7 6.32 6
  331.8 0.0 0
//