ACCESSION: MSBNK-Waters-WA001822
RECORD_TITLE: Chlortetracycline; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-004i-0111920000-0b98e0b02a4d164922cc
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  102 16 16
  103 12 12
  105 8 8
  106 8 8
  112 27 27
  116 16 16
  117 8 8
  119 31 31
  122 31 31
  123 8 8
  126 8 8
  129 35 35
  136 35 35
  153 16 16
  164 8 8
  172 16 16
  190 12 12
  191 20 20
  194 12 12
  197 8 8
  203 8 8
  209 16 16
  214 24 24
  218 8 8
  227 8 8
  237 20 20
  239 8 8
  249 16 16
  255 12 12
  257 12 12
  260 8 8
  261 86 86
  263 16 16
  266 12 12
  267 27 27
  271 51 51
  296 35 35
  311 55 55
  316 8 8
  319 8 8
  321 12 12
  323 8 8
  331 35 35
  335 12 12
  339 8 8
  347 8 8
  361 12 12
  368 8 8
  381 8 8
  388 12 12
  392 12 12
  394 35 35
  397 8 8
  401 8 8
  405 8 8
  408 24 24
  419 8 8
  421 20 20
  431 8 8
  434 59 59
  435 12 12
  436 24 24
  448 24 24
  450 24 24
  451 8 8
  460 145 145
  461 59 59
  464 16 16
  477 999 999
  478 165 165
  479 380 380
  480 98 98
  482 24 24
  484 12 12
  493 8 8
  497 12 12
  499 67 67
  501 8 8
  506 8 8
  509 8 8
  513 31 31
  515 286 286
  516 78 78
  517 141 141
  518 39 39
  519 12 12
  521 16 16
  524 16 16
//