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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00385

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

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00385
RECORD_TITLE: Selinidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Selinidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C19H20O5
CH$EXACT_MASS: 328.3683
CH$SMILES: C/C=C(\C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C
CH$IUPAC: InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5+
CH$LINK: CAS 19427-82-8
CH$LINK: CHEMSPIDER 581373
CH$LINK: INCHIKEY RRHCDWLSHIIIIT-VZUCSPMQSA-N
CH$LINK: PUBCHEM CID:5367834

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$SPLASH: splash10-000i-0900000000-b23f1f9ab0fb9f714039
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  158.4 1.15 1
  158.5 2.22 2
  158.6 4.41 4
  158.7 8.11 8
  158.8 12.82 12
  158.9 17.1 17
  159.0 19.54 19
  159.1 19.68 19
  159.2 17.76 17
  159.3 14.01 13
  159.4 8.91 8
  159.5 3.79 3
  174.5 1.64 1
  174.6 3.01 3
  174.7 5.11 5
  174.8 7.75 7
  174.9 10.36 10
  175.0 12.33 12
  175.1 13.23 13
  175.2 12.62 12
  175.3 10.15 10
  175.4 6.27 6
  175.5 2.46 2
  186.2 1.19 1
  186.3 2.85 2
  186.4 6.02 6
  186.5 10.92 10
  186.6 18.59 18
  186.7 31.27 31
  186.8 50.22 50
  186.9 72.55 72
  187.0 91.44 91
  187.1 100.0 99
  187.2 94.6 94
  187.3 75.72 75
  187.4 48.32 48
  187.5 21.36 21
  187.6 3.42 3
  228.6 1.69 1
  228.7 2.81 2
  228.8 4.86 4
  228.9 7.49 7
  229.0 9.81 9
  229.1 11.04 11
  229.2 10.84 10
  229.3 9.13 9
  229.4 6.2 6
  229.5 2.94 2
//

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