ACCESSION: MSBNK-RIKEN_NPDepo-NGA01604
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-LBSYMCQFSA-N

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$SPLASH: splash10-0002-0090000000-a2698e4d1e6900ff7469
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  230.4 1.56 1
  230.5 3.46 3
  230.6 6.55 6
  230.7 11.16 11
  230.8 17.28 17
  230.9 23.79 23
  231.0 28.61 28
  231.1 29.96 29
  231.2 27.27 27
  231.3 21.07 21
  231.4 12.98 12
  231.5 5.46 5
  231.6 0.69 0
  245.2 0.54 0
  245.3 1.86 1
  245.4 4.68 4
  245.5 9.43 9
  245.6 16.98 16
  245.7 29.19 29
  245.8 47.45 47
  245.9 69.7 69
  246.0 89.56 89
  246.1 100.0 99
  246.2 97.2 97
  246.3 81.22 81
  246.4 55.64 55
  246.5 27.99 27
  246.6 7.25 7
  246.7 0.0 0
//