ACCESSION: MSBNK-RIKEN_NPDepo-NGA01601
RECORD_TITLE: Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0005-0096000000-31e63deaf4bae87326f3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  245.2 0.3 0
  245.3 1.82 1
  245.4 5.12 5
  245.5 10.41 10
  245.6 18.95 18
  245.7 33.36 33
  245.8 54.38 54
  245.9 77.35 77
  246.0 94.32 94
  246.1 100.0 99
  246.2 93.69 93
  246.3 76.61 76
  246.4 51.47 51
  246.5 24.9 24
  246.6 5.54 5
  246.7 0.0 0
  391.3 1.06 1
  391.4 2.86 2
  391.5 5.94 5
  391.6 11.19 11
  391.7 20.05 20
  391.8 33.14 33
  391.9 48.81 48
  392.0 63.49 63
  392.1 73.37 73
  392.2 75.46 75
  392.3 67.71 67
  392.4 50.38 50
  392.5 28.24 28
  392.6 9.32 9
  392.7 0.0 0
//