MassBank Record: NGA01189



 Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01189
RECORD_TITLE: Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 391.38112000000007 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: PUBCHEM CID:391209 CH$LINK: INCHIKEY KJOKSAQCWDHTOL-JHHSONQDSA-N
AC$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$SPLASH: splash10-0005-0096000000-fc98845cf7fcc3e44f29 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 245.2 0.81 0 245.3 2.71 2 245.4 6.36 6 245.5 12.25 12 245.6 21.53 21 245.7 35.73 35 245.8 54.86 54 245.9 75.72 75 246.0 92.53 92 246.1 100.0 99 246.2 95.49 95 246.3 79.05 78 246.4 53.68 53 246.5 26.48 26 246.6 6.26 6 246.7 0.0 0 391.3 1.78 1 391.4 3.42 3 391.5 5.71 5 391.6 9.95 9 391.7 18.23 18 391.8 31.26 31 391.9 46.63 46 392.0 59.89 59 392.1 67.34 67 392.2 67.3 67 392.3 59.37 59 392.4 44.27 44 392.5 25.43 25 392.6 8.95 8 392.7 0.0 0 //