MassBank Record: WA001818



 Chlortetracycline; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 57-62-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 12.480 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //