MassBank Record: NGA01602



 Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01602
RECORD_TITLE: Glycoperine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$LINK: INCHIKEY KJOKSAQCWDHTOL-LBSYMCQFSA-N
AC$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 //