MassBank Record: WA001383



 Minocycline; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

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$LINK: CAS 10118-90-8
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.810 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 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 35 281 47 47 282 47 47 283 815 815 284 149 149 285 141 141 286 24 24 288 86 86 289 51 51 291 39 39 292 27 27 293 31 31 294 27 27 295 35 35 296 110 110 297 55 55 298 278 278 299 82 82 300 176 176 301 39 39 303 16 16 305 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 24 342 12 12 343 16 16 346 39 39 349 12 12 350 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 59 367 212 212 368 157 157 369 43 43 377 20 20 378 35 35 379 27 27 380 118 118 381 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 24 408 67 67 409 12 12 410 27 27 413 39 39 423 157 157 424 59 59 425 12 12 439 24 24 441 548 548 442 118 118 443 35 35 451 8 8 458 204 204 459 67 67 460 8 8 461 12 12 463 59 59 473 16 16 479 247 247 480 78 78 481 27 27 482 12 12 484 12 12 496 560 560 497 137 137 498 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 //