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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01192

Glycoperine; 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-NGA01192
RECORD_TITLE: Glycoperine; 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
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Glycoperine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C19H21NO8
CH$EXACT_MASS: 391.3811
CH$SMILES: COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc12
CH$IUPAC: InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14-,15-,19+/m1/s1
CH$LINK: CAS 55740-45-9
CH$LINK: CHEMSPIDER 391209
CH$LINK: INCHIKEY KJOKSAQCWDHTOL-JHHSONQDSA-N
CH$LINK: PUBCHEM CID:7068014

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$SPLASH: splash10-0002-0090000000-02228fbd8b3fdfe65d69
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  230.3 0.91 0
  230.4 2.18 2
  230.5 4.44 4
  230.6 7.86 7
  230.7 12.7 12
  230.8 19.01 18
  230.9 25.78 25
  231.0 30.91 30
  231.1 32.57 32
  231.2 30.27 30
  231.3 24.46 24
  231.4 16.21 16
  231.5 7.71 7
  231.6 1.63 1
  245.2 0.89 0
  245.3 2.75 2
  245.4 6.26 6
  245.5 11.54 11
  245.6 19.67 19
  245.7 33.07 33
  245.8 52.73 52
  245.9 74.95 74
  246.0 92.54 92
  246.1 100.0 99
  246.2 96.04 95
  246.3 81.39 81
  246.4 57.95 57
  246.5 31.15 31
  246.6 9.55 9
  246.7 0.15 0
//

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