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MassBank Record: WA000449

Tritoqualine; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000449
RECORD_TITLE: Tritoqualine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
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$SMILES: C(C(c54)OC(=O)c4c(c(c(OCC)c(OCC)5)OCC)N)(N3C)c(c(CC3)1)c(OC)c(O2)c(OC2)c1
CH$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$LINK: CAS 14504-73-5
CH$LINK: INCHIKEY IRGJVQIJENCTQF-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 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-0090000000-4b6bd36c1c59b2de01cb
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  118 12 12
  119 24 24
  120 16 16
  121 16 16
  147 20 20
  148 20 20
  179 27 27
  205 102 102
  206 51 51
  218 12 12
  220 999 999
  221 133 133
  222 16 16
  240 12 12
  366 12 12
  368 12 12
  382 35 35
  383 12 12
  394 24 24
  396 12 12
  411 31 31
  412 12 12
  440 12 12
  501 20 20
//

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