ACCESSION: MSBNK-Waters-WA000452
RECORD_TITLE: Tritoqualine; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-0udi-0020090000-9884a4e0a8afc0cac272
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  220 317 317
  221 35 35
  240 35 35
  343 12 12
  501 999 999
  502 294 294
  503 59 59
//