ACCESSION: MSBNK-Waters-WA001383
RECORD_TITLE: Minocycline; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0udi-0479400000-de325bef8cdc5338aca0
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  100 212 212
  112 47 47
  118 47 47
  124 59 59
  126 595 595
  127 43 43
  128 47 47
  135 39 39
  136 31 31
  140 82 82
  147 27 27
  148 35 35
  149 47 47
  150 63 63
  152 47 47
  154 795 795
  155 63 63
  157 35 35
  161 27 27
  164 98 98
  166 82 82
  167 27 27
  168 39 39
  170 27 27
  172 27 27
  175 27 27
  177 51 51
  178 63 63
  182 43 43
  187 82 82
  188 55 55
  189 31 31
  192 82 82
  194 35 35
  195 31 31
  196 47 47
  202 86 86
  203 47 47
  204 55 55
  205 27 27
  208 27 27
  209 24 24
  210 157 157
  211 47 47
  212 31 31
  214 51 51
  215 317 317
  216 133 133
  217 141 141
  218 24 24
  220 35 35
  225 24 24
  226 71 71
  227 78 78
  228 20 20
  229 31 31
  230 286 286
  231 35 35
  232 98 98
  233 63 63
  238 31 31
  242 118 118
  243 43 43
  244 35 35
  245 31 31
  252 20 20
  253 31 31
  254 55 55
  255 27 27
  256 35 35
  257 31 31
  258 20 20
  259 16 16
  266 20 20
  267 90 90
  268 24 24
  269 47 47
  270 94 94
  271 43 43
  272 71 71
  273 16 16
  279 24 24
  280 35 35
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  282 47 47
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  285 141 141
  286 24 24
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  289 51 51
  291 39 39
  292 27 27
  293 31 31
  294 27 27
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  300 176 176
  301 39 39
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  305 20 20
  306 27 27
  307 59 59
  308 31 31
  309 94 94
  310 20 20
  311 20 20
  312 67 67
  313 27 27
  316 27 27
  319 12 12
  322 78 78
  323 27 27
  324 129 129
  325 86 86
  326 24 24
  327 24 24
  329 16 16
  335 102 102
  337 991 991
  338 176 176
  339 145 145
  340 39 39
  341 24 24
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  343 16 16
  346 39 39
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  350 74 74
  351 31 31
  352 999 999
  353 505 505
  354 110 110
  355 39 39
  356 24 24
  357 20 20
  362 31 31
  363 74 74
  364 16 16
  365 129 129
  366 59 59
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  368 157 157
  369 43 43
  377 20 20
  378 35 35
  379 27 27
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  381 59 59
  383 24 24
  385 27 27
  393 16 16
  394 12 12
  395 168 168
  396 157 157
  397 12 12
  398 24 24
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  409 12 12
  410 27 27
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  423 157 157
  424 59 59
  425 12 12
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  460 8 8
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  481 27 27
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  497 137 137
  498 86 86
  499 16 16
  504 24 24
  505 12 12
  508 8 8
  514 8 8
  515 8 8
  517 16 16
  533 12 12
  534 114 114
  535 35 35
  536 8 8
  541 74 74
  547 8 8
//