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MassBank Record: MSBNK-RIKEN_NPDepo-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)

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
//

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