ACCESSION: MSBNK-RIKEN_NPDepo-CB000016
RECORD_TITLE: Glycoperine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0194000000-ded56580c5e428e8cffc
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  100.4000 1204485.8750 154
  100.5000 2338566.7500 300
  100.6000 3273233.7500 421
  100.7000 3187227.5000 410
  100.8000 2755596.5000 354
  100.9000 2998814.2500 386
  101.0000 2397371.2500 308
  101.1000 1922337.5000 247
  101.2000 1708521.8750 219
  101.3000 1068076.1250 136
  101.4000 770655.0625 98
  101.5000 184813.1875 22
  215.4000 262418.7813 32
  230.3000 318822.7813 40
  230.4000 1454503.8750 186
  230.5000 2027344.7500 260
  230.6000 2659589.7500 342
  230.7000 3109822.0000 400
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  230.9000 3087620.5000 397
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  231.5000 774455.3125 99
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  391.3000 946667.6250 121
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  393.9000 418629.9375 53
  394.0000 461032.8750 58
  394.1000 432230.8750 54
  394.2000 411629.4063 52
  394.3000 377026.9375 47
  394.4000 216015.4219 26
//