ACCESSION: MSBNK-Waters-WA001386
RECORD_TITLE: Minocycline; 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$NAME: Minocycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₇N₃O₇
CH$EXACT_MASS: 457.18490
CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1
CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
CH$LINK: CAS 10118-90-8
CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: COMPTOX DTXSID1045033

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 11.810 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$SPLASH: splash10-0a4i-0000900000-7590781b5734e0370986
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  104 59 59
  105 8 8
  114 8 8
  117 16 16
  122 63 63
  123 8 8
  133 16 16
  147 8 8
  148 12 12
  158 16 16
  163 12 12
  168 8 8
  173 12 12
  178 8 8
  179 8 8
  181 8 8
  198 8 8
  208 8 8
  214 20 20
  222 8 8
  224 8 8
  225 8 8
  231 12 12
  241 8 8
  252 12 12
  267 8 8
  283 12 12
  289 24 24
  292 8 8
  310 8 8
  415 8 8
  438 8 8
  441 396 396
  442 94 94
  443 12 12
  456 8 8
  457 8 8
  458 999 999
  459 243 243
  460 39 39
  461 12 12
  463 8 8
  474 24 24
  479 102 102
  480 43 43
  481 39 39
  482 12 12
  492 8 8
  496 447 447
  497 153 153
  498 47 47
  499 12 12
  528 12 12
  534 47 47
  536 12 12
//