MassBank Record: NGA01601



 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: NGA01601
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$LINK: INCHIKEY KJOKSAQCWDHTOL-LBSYMCQFSA-N
AC$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 //