ACCESSION: MSBNK-Waters-WA001818
RECORD_TITLE: Chlortetracycline; 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$NAME: Chlortetracycline
CH$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 60 V

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

PK$SPLASH: splash10-0udi-0904710000-02b4ced19dabde1065f4
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  107 12 12
  121 8 8
  126 125 125
  127 16 16
  152 8 8
  154 999 999
  155 51 51
  156 12 12
  170 8 8
  172 20 20
  275 35 35
  277 16 16
  288 8 8
  291 16 16
  301 20 20
  303 78 78
  304 12 12
  305 24 24
  325 16 16
  327 16 16
  330 12 12
  331 27 27
  332 12 12
  333 12 12
  353 8 8
  355 35 35
  356 8 8
  357 12 12
  371 133 133
  372 20 20
  373 59 59
  374 12 12
  383 39 39
  384 8 8
  385 20 20
  389 8 8
  399 24 24
  400 12 12
  401 12 12
  426 27 27
  427 8 8
  428 8 8
  444 454 454
  445 71 71
  446 176 176
  447 31 31
  448 8 8
  462 59 59
  463 8 8
  464 35 35
  470 12 12
  472 8 8
  479 51 51
  480 12 12
  481 27 27
  482 8 8
  494 8 8
  500 35 35
  501 12 12
  502 16 16
  510 12 12
  512 8 8
  517 59 59
  518 8 8
  519 20 20
//