ACCESSION: MSBNK-Waters-WA001819
RECORD_TITLE: Chlortetracycline; 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$NAME: Chlortetracycline
CH$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 45 V

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

PK$SPLASH: splash10-0gvp-0100910000-cc64416bca1c52a9c5f9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  126 16 16
  135 12 12
  154 298 298
  155 12 12
  171 8 8
  172 8 8
  213 20 20
  303 8 8
  371 20 20
  373 16 16
  399 8 8
  400 8 8
  416 8 8
  426 16 16
  428 8 8
  444 999 999
  445 106 106
  446 415 415
  447 71 71
  448 8 8
  461 47 47
  462 548 548
  463 98 98
  464 204 204
  465 43 43
  470 12 12
  472 8 8
  479 161 161
  480 43 43
  481 82 82
  482 31 31
  483 12 12
  500 215 215
  501 31 31
  502 106 106
  503 20 20
  510 12 12
  511 8 8
  517 102 102
  518 16 16
  519 55 55
//