ACCESSION: MSBNK-Keio_Univ-KO003564
RECORD_TITLE: Minocycline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M159

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: KEGG C07225
CH$LINK: NIKKAJI J8.983D
CH$LINK: PUBCHEM SID:9434
CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: COMPTOX DTXSID1045033

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 458
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0001900000-96106fbade202303433e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  120.500 34653.5 7
  150.100 54455.5 11
  154.000 99010.0 19
  191.700 14851.5 3
  196.900 29703.0 6
  218.500 44554.5 9
  240.000 24752.5 5
  283.400 24752.5 5
  309.600 34653.5 7
  328.300 14851.5 3
  352.700 168317.0 33
  353.800 297030.0 58
  365.000 24752.5 5
  368.300 44554.5 9
  380.500 59406.0 12
  394.800 39604.0 8
  396.200 74257.5 14
  396.600 9901.0 2
  423.400 173267.5 34
  441.700 5143569.5 999
  458.600 44554.5 9
//