ACCESSION: MSBNK-RIKEN_NPDepo-NGA01602
RECORD_TITLE: Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0090000000-05b928d56533f62b6286
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  245.3 1.58 1
  245.4 4.02 4
  245.5 8.63 8
  245.6 17.02 17
  245.7 31.17 31
  245.8 51.37 51
  245.9 74.0 73
  246.0 92.3 92
  246.1 100.0 99
  246.2 94.07 93
  246.3 75.16 75
  246.4 48.07 48
  246.5 21.42 21
  246.6 3.74 3
  391.7 2.28 2
  391.8 3.8 3
  391.9 5.72 5
  392.0 7.56 7
  392.1 8.82 8
  392.2 9.15 9
  392.3 8.32 8
  392.4 6.33 6
  392.5 3.71 3
//