ACCESSION: MSBNK-Waters-WA001820
RECORD_TITLE: Chlortetracycline; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-01t9-0000920000-0883be7d4955ecaec9d3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  102 12 12
  108 8 8
  110 12 12
  133 12 12
  137 8 8
  141 8 8
  149 8 8
  151 8 8
  152 16 16
  181 8 8
  187 8 8
  193 12 12
  195 8 8
  205 8 8
  211 8 8
  444 121 121
  445 31 31
  446 51 51
  447 8 8
  461 121 121
  462 392 392
  463 137 137
  464 141 141
  465 16 16
  479 999 999
  480 27 27
  481 404 404
  482 67 67
  483 16 16
  484 8 8
  495 8 8
  500 157 157
  501 27 27
  502 78 78
  503 24 24
  505 8 8
  517 321 321
  518 31 31
  519 153 153
  520 27 27
  521 12 12
//