ACCESSION: MSBNK-Waters-WA000620
RECORD_TITLE: Tofisopam; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Tofisopam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₆N₂O₄
CH$EXACT_MASS: 382.18926
CH$SMILES: COc(c3)c(OC)cc(c3)C(=N1)c(c2)c(cc(OC)c(OC)2)C(CC)C(C)=N1
CH$IUPAC: InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
CH$LINK: CAS 22345-47-7
CH$LINK: INCHIKEY RUJBDQSFYCKFAA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023681

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 15.840 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$SPLASH: splash10-01sj-0039000000-9620ebe82a47b6230e82
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  123 8 8
  132 8 8
  136 8 8
  145 12 12
  146 12 12
  151 43 43
  160 43 43
  161 8 8
  164 16 16
  165 16 16
  171 8 8
  173 27 27
  174 20 20
  176 71 71
  177 86 86
  178 12 12
  187 8 8
  188 35 35
  189 71 71
  190 35 35
  191 20 20
  201 16 16
  202 43 43
  204 161 161
  205 24 24
  216 8 8
  217 20 20
  231 35 35
  237 8 8
  239 12 12
  240 12 12
  245 12 12
  252 27 27
  253 12 12
  254 27 27
  255 16 16
  263 8 8
  265 12 12
  266 12 12
  267 39 39
  268 35 35
  269 78 78
  270 82 82
  271 12 12
  277 8 8
  278 8 8
  279 16 16
  280 24 24
  281 43 43
  282 47 47
  283 35 35
  284 20 20
  291 8 8
  292 16 16
  293 20 20
  294 24 24
  295 51 51
  296 223 223
  297 51 51
  298 901 901
  299 133 133
  300 16 16
  305 8 8
  306 12 12
  307 24 24
  308 63 63
  309 35 35
  310 51 51
  311 141 141
  312 51 51
  313 670 670
  314 121 121
  315 12 12
  320 8 8
  321 24 24
  322 24 24
  323 82 82
  324 24 24
  325 321 321
  326 372 372
  327 125 125
  328 39 39
  336 27 27
  337 74 74
  338 47 47
  339 407 407
  340 74 74
  342 486 486
  343 90 90
  344 8 8
  351 24 24
  352 102 102
  353 114 114
  354 196 196
  355 35 35
  366 12 12
  367 407 407
  368 133 133
  369 16 16
  383 999 999
  384 204 204
  385 20 20
//