ACCESSION: MSBNK-Waters-WA001382
RECORD_TITLE: Minocycline; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00m0-0393100000-3e02516a276e07f189a9
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  100 137 137
  108 43 43
  110 35 35
  113 133 133
  114 51 51
  124 51 51
  126 286 286
  131 39 39
  133 35 35
  136 67 67
  140 51 51
  148 51 51
  149 31 31
  150 86 86
  152 39 39
  154 102 102
  155 43 43
  160 39 39
  161 27 27
  164 67 67
  165 39 39
  166 98 98
  168 27 27
  173 31 31
  174 35 35
  175 63 63
  177 102 102
  178 55 55
  180 27 27
  182 55 55
  186 24 24
  187 259 259
  188 106 106
  189 133 133
  190 47 47
  192 39 39
  193 24 24
  195 24 24
  198 24 24
  199 20 20
  200 20 20
  201 59 59
  202 55 55
  203 67 67
  204 43 43
  205 24 24
  210 43 43
  211 43 43
  213 35 35
  214 51 51
  215 623 623
  216 219 219
  217 168 168
  220 20 20
  221 20 20
  224 31 31
  225 31 31
  226 165 165
  227 168 168
  228 82 82
  229 55 55
  230 208 208
  231 24 24
  232 74 74
  233 94 94
  234 31 31
  237 59 59
  238 51 51
  239 110 110
  240 43 43
  241 67 67
  242 133 133
  243 55 55
  244 35 35
  247 16 16
  248 16 16
  249 16 16
  250 24 24
  251 47 47
  252 24 24
  253 43 43
  254 59 59
  255 55 55
  256 51 51
  257 110 110
  258 35 35
  262 16 16
  263 47 47
  264 24 24
  266 31 31
  267 118 118
  268 63 63
  269 121 121
  270 94 94
  271 27 27
  272 67 67
  273 39 39
  276 16 16
  277 16 16
  278 27 27
  279 90 90
  280 59 59
  281 82 82
  282 63 63
  283 999 999
  284 184 184
  285 86 86
  286 27 27
  289 24 24
  291 20 20
  292 43 43
  293 16 16
  294 31 31
  295 39 39
  296 51 51
  297 86 86
  298 153 153
  299 47 47
  300 67 67
  301 31 31
  302 16 16
  305 24 24
  306 43 43
  307 102 102
  308 39 39
  309 133 133
  310 31 31
  311 20 20
  312 43 43
  316 12 12
  318 12 12
  319 16 16
  320 24 24
  321 27 27
  322 59 59
  323 67 67
  324 51 51
  325 63 63
  326 27 27
  327 16 16
  328 43 43
  332 16 16
  334 12 12
  335 118 118
  336 24 24
  337 517 517
  338 90 90
  339 20 20
  340 16 16
  345 20 20
  348 16 16
  350 51 51
  351 16 16
  352 208 208
  353 137 137
  354 51 51
  355 12 12
  361 12 12
  363 51 51
  364 12 12
  365 31 31
  366 20 20
  367 43 43
  368 20 20
  377 24 24
  379 12 12
  380 24 24
  381 20 20
  382 16 16
  391 12 12
  395 20 20
  396 12 12
  397 16 16
  441 74 74
  442 16 16
  443 12 12
  447 20 20
  458 129 129
  459 47 47
  460 24 24
  463 24 24
  475 16 16
  479 188 188
  480 47 47
  481 63 63
  483 12 12
  489 12 12
  491 8 8
  492 12 12
  493 8 8
  496 470 470
  497 153 153
  498 47 47
  499 12 12
  507 8 8
  523 12 12
  534 82 82
  535 27 27
  536 24 24
//