ACCESSION: MSBNK-Waters-WA001817
RECORD_TITLE: Chlortetracycline; 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$NAME: Chlortetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃ClN₂O₈
CH$EXACT_MASS: 478.11429
CH$SMILES: NC(=O)C(=C(O)4)C(=O)C(O)(C(O)=1)C([H])(C(N(C)C)4)CC([H])(C(C)(O)2)C(C(=O)c(c(O)3)c(c(Cl)cc3)2)1
CH$IUPAC: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
CH$LINK: CAS 57-62-5
CH$LINK: INCHIKEY CYDMQBQPVICBEU-XRNKAMNCSA-N
CH$LINK: COMPTOX DTXSID9022811

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 12.480 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$SPLASH: splash10-0ufr-0649210000-3da178d8e5a7a85df8f8
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  100 12 12
  105 8 8
  109 8 8
  114 12 12
  126 376 376
  127 8 8
  130 8 8
  134 8 8
  139 31 31
  152 24 24
  154 999 999
  155 47 47
  156 8 8
  157 12 12
  167 8 8
  172 24 24
  175 8 8
  194 27 27
  208 16 16
  209 16 16
  213 16 16
  220 8 8
  229 8 8
  235 8 8
  240 20 20
  245 12 12
  247 16 16
  249 8 8
  251 8 8
  257 24 24
  258 8 8
  259 20 20
  260 67 67
  262 39 39
  272 8 8
  273 12 12
  275 309 309
  276 59 59
  277 129 129
  278 20 20
  279 16 16
  285 39 39
  286 20 20
  287 24 24
  288 90 90
  289 20 20
  290 43 43
  291 55 55
  292 16 16
  293 16 16
  297 8 8
  298 16 16
  299 16 16
  301 129 129
  303 447 447
  304 35 35
  305 137 137
  306 20 20
  309 8 8
  310 20 20
  312 63 63
  313 31 31
  314 24 24
  315 35 35
  316 27 27
  318 20 20
  319 16 16
  320 8 8
  325 98 98
  326 12 12
  327 47 47
  328 24 24
  329 12 12
  330 51 51
  331 63 63
  332 31 31
  333 24 24
  335 12 12
  336 8 8
  338 16 16
  340 27 27
  341 16 16
  342 12 12
  343 35 35
  344 8 8
  345 12 12
  348 8 8
  353 27 27
  355 98 98
  356 20 20
  357 39 39
  358 16 16
  359 8 8
  360 8 8
  368 59 59
  369 16 16
  370 8 8
  371 239 239
  372 47 47
  373 67 67
  374 12 12
  382 8 8
  383 82 82
  384 35 35
  385 35 35
  386 12 12
  389 8 8
  398 8 8
  399 35 35
  400 16 16
  401 12 12
  411 12 12
  426 12 12
  427 8 8
  428 8 8
  444 149 149
  445 24 24
  446 43 43
  447 8 8
  462 39 39
  463 24 24
  464 12 12
  470 8 8
  479 94 94
  480 35 35
  481 51 51
  500 59 59
  501 8 8
  502 12 12
  503 8 8
  511 8 8
  517 98 98
  518 24 24
  519 43 43
  520 12 12
//