MassBank Record: WA000448



 Tritoqualine; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000448
RECORD_TITLE: Tritoqualine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
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$SMILES: O(c(c1OCC)c(c(C2C(N3C)Cc(c5OC)c(cc(c45)OCO4)C3)c(C(O2)=O)c1N)OCC)CC CH$IUPAC: InChI=1S/C26H32N2O8/c1-6-31-23-18-17(19(27)24(32-7-2)25(23)33-8-3)26(29)36-21(18)15-10-14-13(11-28(15)4)9-16-22(20(14)30-5)35-12-34-16/h9,15,21H,6-8,10-12,27H2,1-5H3 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05fr-0493000000-fda5c870c1d3bc348a99 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 103 12 12 104 27 27 106 20 20 107 12 12 118 106 106 119 63 63 120 55 55 121 55 55 131 12 12 132 12 12 133 24 24 146 12 12 147 51 51 148 51 51 149 16 16 161 12 12 162 16 16 165 39 39 175 16 16 176 27 27 177 27 27 179 43 43 180 12 12 188 27 27 189 20 20 190 16 16 191 39 39 196 24 24 203 12 12 204 20 20 205 474 474 206 168 168 207 20 20 218 27 27 220 999 999 221 133 133 222 16 16 224 16 16 310 16 16 322 12 12 323 16 16 324 20 20 326 35 35 327 12 12 336 16 16 337 12 12 338 39 39 339 24 24 340 24 24 350 16 16 351 12 12 352 24 24 353 16 16 354 71 71 355 20 20 356 20 20 364 12 12 365 20 20 366 43 43 367 20 20 368 27 27 369 12 12 378 12 12 380 12 12 381 12 12 382 110 110 383 27 27 384 12 12 394 31 31 395 12 12 396 20 20 411 31 31 412 12 12 501 24 24 //