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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03896

Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03896
RECORD_TITLE: Andrographolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0059000000-806e0d1cafe35a38ef19
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  238.8 2.07 2
  238.9 4.14 4
  239.0 6.93 6
  239.1 8.85 8
  239.2 8.37 8
  239.3 5.69 5
  239.4 2.63 2
  286.5 1.45 1
  286.6 4.34 4
  286.7 10.15 10
  286.8 16.54 16
  286.9 25.14 25
  287.0 41.08 41
  287.1 60.86 60
  287.2 73.91 73
  287.3 72.23 72
  287.4 57.47 57
  287.5 36.75 36
  287.6 17.03 17
  287.7 3.68 3
  303.1 1.77 1
  303.2 3.57 3
  303.3 5.46 5
  303.4 5.94 5
  303.5 4.51 4
  303.6 2.29 2
  330.5 1.13 1
  330.6 4.65 4
  330.7 21.5 21
  330.8 45.19 45
  330.9 64.57 64
  331.0 75.56 75
  331.1 84.32 84
  331.2 94.83 94
  331.3 100.0 99
  331.4 89.25 89
  331.5 61.63 61
  331.6 28.84 28
  331.7 5.34 5
  331.8 0.0 0
//

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