ACCESSION: MSBNK-Waters-WA001821
RECORD_TITLE: Chlortetracycline; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0059-0000920000-c6f235516a8c406897fb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  103 20 20
  122 43 43
  123 24 24
  125 20 20
  144 8 8
  194 8 8
  197 8 8
  223 8 8
  224 12 12
  263 12 12
  281 8 8
  334 8 8
  335 8 8
  410 8 8
  479 999 999
  480 165 165
  481 407 407
  482 74 74
  483 24 24
  497 8 8
  517 290 290
  518 90 90
  519 118 118
  520 16 16
  521 8 8
//