ACCESSION: MSBNK-RIKEN_NPDepo-NGA03893
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-001i-0029000000-0c97a0e24e90b099fa91
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  286.5 1.17 1
  286.6 4.15 4
  286.7 9.2 9
  286.8 15.86 15
  286.9 23.15 23
  287.0 29.6 29
  287.1 34.16 34
  287.2 36.95 36
  287.3 38.07 38
  287.4 35.66 35
  287.5 27.51 27
  287.6 15.14 15
  287.7 4.06 4
  330.3 0.48 0
  330.4 1.12 1
  330.5 4.73 4
  330.6 14.75 14
  330.7 31.0 30
  330.8 51.62 51
  330.9 72.74 72
  331.0 89.12 89
  331.1 97.47 97
  331.2 99.93 99
  331.3 99.99 99
  331.4 94.38 94
  331.5 75.42 75
  331.6 44.1 44
  331.7 13.82 13
  331.8 0.0 0
  348.6 1.75 1
  348.7 3.62 3
  348.8 5.52 5
  348.9 6.63 6
  349.0 6.37 6
  349.1 5.15 5
  349.2 4.37 4
  349.3 4.92 4
  349.4 5.9 5
  349.5 5.53 5
  349.6 3.43 3
  394.7 3.13 3
  394.8 5.05 5
  394.9 7.9 7
  395.0 11.16 11
  395.1 13.7 13
  395.2 14.62 14
  395.3 13.82 13
  395.4 11.5 11
  395.5 7.82 7
  395.6 3.65 3
//