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MassBank Record: WA001385

Minocycline; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001385
RECORD_TITLE: Minocycline; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0006-0000900000-db8ba8521ec141d32e6a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  102 8 8
  104 16 16
  130 12 12
  131 8 8
  154 16 16
  169 8 8
  210 8 8
  352 12 12
  396 8 8
  397 8 8
  423 20 20
  441 999 999
  442 255 255
  443 43 43
  444 12 12
  455 8 8
  457 20 20
  458 157 157
  459 43 43
  460 12 12
  463 8 8
  479 196 196
  480 47 47
  481 20 20
  495 8 8
  496 149 149
  497 31 31
  498 16 16
  534 20 20
//

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