ACCESSION: MSBNK-Waters-WA000909
RECORD_TITLE: alpha-Hydroxytriazolam; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: alpha-Hydroxytriazolam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂Cl₂N₄O
CH$EXACT_MASS: 358.03882
CH$SMILES: OCc(n4)n(c(n4)2)c(c3)c(cc(Cl)c3)C(=NC2)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
CH$LINK: CAS 37115-45-0
CH$LINK: INCHIKEY BHUYWUDMVCLHND-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50958284

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 14.800 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 45 V

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

PK$SPLASH: splash10-08fr-0009000000-d6c7adc430354bc5f1fd
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  175 12 12
  176 16 16
  204 8 8
  245 8 8
  313 12 12
  315 8 8
  325 8 8
  341 24 24
  343 20 20
  359 999 999
  360 133 133
  361 697 697
  362 114 114
  363 121 121
  364 16 16
  377 8 8
  382 20 20
  383 8 8
  384 12 12
  397 27 27
  399 24 24
  463 8 8
//