ACCESSION: MSBNK-RIKEN_NPDepo-CB000017
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-LBSYMCQFSA-N

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$SPLASH: splash10-0002-0094000000-73d29c345efd2608294d
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  100.4000 333091.3125 47
  100.5000 469317.2188 66
  100.6000 577541.1875 82
  100.7000 752269.8125 107
  100.8000 712537.2500 102
  141.6000 225718.7656 31
  141.7000 186648.4219 26
  230.4000 485494.1250 69
  230.5000 1243440.1250 178
  230.6000 1324040.3750 190
  230.7000 1384774.5000 199
  230.8000 1598384.2500 230
  230.9000 2004791.8750 289
  231.0000 1430277.7500 206
  231.1000 1499242.0000 216
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  231.3000 1267752.6250 182
  231.4000 838640.9375 120
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  231.8000 292980.3750 41
  231.9000 293548.0000 41
  232.0000 292696.5938 41
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  245.3000 186932.2500 26
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  245.9000 6908642.0000 999
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  392.0000 3533170.5000 510
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  392.4000 1947274.1250 280
  392.5000 1019234.8750 146
  392.6000 1462158.3750 210
  392.7000 1082334.0000 155
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  393.4000 490886.4063 70
  393.5000 197054.6094 27
  393.6000 200744.0625 28
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  393.8000 184188.7969 25
  393.9000 233192.2969 32
  394.0000 285317.6563 40
  394.1000 275762.9375 38
  394.2000 243693.0625 34
  394.3000 226002.5938 31
//