ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 14504-73-5
CH$LINK: INCHIKEY HPZAECZDDHOSOA-UHFFFAOYSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.050 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//