MassBank Record: WA000450



 Tritoqualine; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000450
RECORD_TITLE: Tritoqualine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Tritoqualine CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H32N2O8 CH$EXACT_MASS: 500.21587 CH$SMILES: C(C(c54)OC(=O)c4c(c(c(OCC)c(OCC)5)OCC)N)(N3C)c(c(CC3)1)c(OC)c(O2)c(OC2)c1 CH$IUPAC: InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3 CH$LINK: CAS 14504-73-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.050 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0090000000-5531b1b6619c49b013a1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 179 16 16 205 51 51 206 16 16 220 999 999 221 129 129 222 16 16 240 20 20 411 12 12 501 63 63 502 20 20 //