ACCESSION: MSBNK-Waters-WA001384
RECORD_TITLE: Minocycline; 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: 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 60 V

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

PK$SPLASH: splash10-0006-0103900000-7366d8dfa01eddc77f21
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  101 24 24
  106 12 12
  110 8 8
  115 8 8
  119 8 8
  123 8 8
  124 8 8
  126 67 67
  140 8 8
  154 212 212
  155 16 16
  172 12 12
  189 8 8
  192 8 8
  194 12 12
  210 20 20
  215 8 8
  217 8 8
  220 8 8
  230 24 24
  239 8 8
  243 12 12
  270 16 16
  283 24 24
  287 8 8
  294 8 8
  296 8 8
  298 31 31
  299 16 16
  300 35 35
  307 8 8
  309 8 8
  324 31 31
  325 8 8
  336 8 8
  337 39 39
  338 16 16
  340 8 8
  350 24 24
  352 282 282
  353 82 82
  354 24 24
  364 8 8
  365 8 8
  367 24 24
  368 27 27
  369 20 20
  380 31 31
  381 24 24
  395 71 71
  396 59 59
  397 20 20
  408 27 27
  409 8 8
  412 8 8
  413 8 8
  414 8 8
  423 141 141
  424 24 24
  425 8 8
  441 999 999
  442 266 266
  443 51 51
  444 16 16
  453 31 31
  457 8 8
  458 55 55
  459 24 24
  460 8 8
  463 16 16
  479 157 157
  480 51 51
  481 24 24
  495 8 8
  496 184 184
  497 55 55
  498 24 24
  512 8 8
  534 24 24
  535 8 8
//