ACCESSION: MSBNK-Keio_Univ-KO009054
RECORD_TITLE: Minocycline; LC-ESI-IT; MS4; m/z: 458/441/337; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS3] KO009052

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/1.50/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 458/441/337
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0091000000-3e1561c164188a129ce2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  146.0 4.90 2
  160.1 25.89 9
  187.1 15.30 5
  188.0 95.58 33
  189.0 20.49 7
  198.0 5.30 2
  201.1 126.59 44
  202.8 2.20 1
  209.0 12.10 4
  213.2 1.40 1
  215.0 32.90 11
  225.9 13.00 5
  227.7 3.20 1
  233.1 5.60 2
  237.9 5.30 2
  239.2 17.70 6
  241.1 10.10 4
  252.0 5.20 2
  253.1 11.00 4
  254.0 2.40 1
  262.9 2.20 1
  266.0 2.70 1
  267.2 8.20 3
  268.3 21.90 8
  269.1 162.47 56
  277.0 4.50 2
  278.1 24.99 9
  279.1 14.99 5
  281.2 30.49 11
  282.1 8.80 3
  283.1 2875.02 999
  291.1 36.89 13
  292.1 26.50 9
  293.1 7.30 3
  294.1 65.98 23
  304.0 2.00 1
  308.1 19.30 7
  309.1 185.77 65
  319.1 57.90 20
  321.1 21.19 7
  322.1 146.09 51
  337.1 207.57 72
//