ACCESSION: MSBNK-Waters-WA000908
RECORD_TITLE: alpha-Hydroxytriazolam; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-08fr-0119000000-890517c34566da81473e
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  125 8 8
  138 8 8
  140 12 12
  141 16 16
  176 223 223
  177 20 20
  178 78 78
  179 8 8
  204 55 55
  206 20 20
  237 12 12
  238 8 8
  242 8 8
  243 12 12
  245 43 43
  247 12 12
  250 8 8
  261 39 39
  263 27 27
  266 20 20
  272 24 24
  274 20 20
  277 24 24
  278 67 67
  279 16 16
  280 20 20
  286 27 27
  287 12 12
  288 20 20
  289 8 8
  290 8 8
  306 27 27
  307 8 8
  308 8 8
  313 102 102
  314 12 12
  315 71 71
  317 12 12
  324 20 20
  325 12 12
  326 8 8
  331 98 98
  332 12 12
  333 71 71
  334 12 12
  335 12 12
  341 86 86
  342 8 8
  343 59 59
  344 8 8
  348 8 8
  359 999 999
  360 145 145
  361 725 725
  362 110 110
  363 121 121
  364 16 16
  377 8 8
  381 12 12
  382 55 55
  383 16 16
  384 31 31
  397 43 43
  399 39 39
  401 8 8
  422 8 8
  424 8 8
  463 8 8
//