ACCESSION: MSBNK-Keio_Univ-KO009051
RECORD_TITLE: Minocycline; LC-ESI-IT; MS2; m/z: 458; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 9434
CH$LINK: INCHIKEY DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: COMPTOX DTXSID1045033

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 458
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0000900000-1d9e5a4995f9165bd72f
PK$ANNOTATION: m/z struct. num formula mass
  441.1 1 1 C23H25N2O7 441.16618
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  154.2 21.09 1
  174.1 36.36 1
  187.1 8.48 1
  230.0 24.42 1
  231.2 17.49 1
  235.0 89.29 1
  268.0 12.94 1
  286.1 135.56 1
  288.4 32.37 1
  296.1 26.52 1
  298.0 24.43 1
  308.2 17.40 1
  325.1 23.01 1
  326.1 53.18 1
  327.5 29.55 1
  337.1 11.03 1
  348.0 3.33 1
  350.2 32.67 1
  352.2 149.56 1
  353.1 71.73 1
  354.2 20.43 1
  368.1 76.22 1
  374.9 29.89 1
  377.4 15.25 1
  379.0 7.58 1
  380.0 80.89 1
  380.9 7.76 1
  390.9 16.00 1
  395.1 59.61 1
  396.1 71.52 1
  397.1 14.00 1
  399.1 25.49 1
  399.9 47.82 1
  408.1 20.39 1
  409.1 8.34 1
  412.1 134.49 1
  413.2 13.21 1
  413.8 40.94 1
  416.9 33.18 1
  423.2 470.19 4
  424.2 46.19 1
  429.0 16.15 1
  438.9 115.38 1
  440.2 275.59 2
  441.1 128460.25 999
  442.1 14329.18 111
  442.9 55.00 1
  452.9 4.24 1
  457.2 392.09 3
  458.1 1529.21 12
  459.1 2607.43 20
  460.4 1060.39 8
  461.5 312.09 2
  462.4 270.74 2
  463.6 95.85 1
  464.2 34.37 1
  465.5 25.97 1
  466.7 57.17 1
  471.1 8.00 1
  473.3 52.15 1
  477.5 16.79 1
  486.1 10.67 1
  501.1 33.22 1
  509.9 20.39 1
//