ACCESSION: MSBNK-Keio_Univ-KO009053
RECORD_TITLE: Minocycline; LC-ESI-IT; MS4; m/z: 458/441/352; [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 0.60/1.20/1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 458/441/352
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0019000000-7847ca173b635cb388b8
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  132.1 12.63 1
  134.0 61.56 1
  136.0 10.38 1
  137.1 36.31 1
  147.1 11.44 1
  148.1 8.31 1
  149.1 25.00 1
  150.1 480.01 5
  159.1 13.13 1
  160.1 70.06 1
  162.1 15.25 1
  164.0 95.94 1
  165.1 141.25 1
  174.1 21.50 1
  176.1 8.50 1
  178.1 215.63 2
  181.1 12.19 1
  187.1 45.56 1
  188.0 279.88 3
  189.1 189.13 2
  198.1 52.56 1
  199.2 79.63 1
  200.2 72.00 1
  201.0 620.45 6
  203.0 107.00 1
  205.0 108.69 1
  215.1 127.00 1
  216.2 39.63 1
  216.8 96.56 1
  219.2 9.56 1
  223.9 13.31 1
  225.0 35.75 1
  230.1 296.63 3
  232.9 41.31 1
  235.0 10.56 1
  236.2 28.00 1
  237.2 37.38 1
  238.0 9.88 1
  239.1 75.44 1
  240.1 44.00 1
  244.1 10.19 1
  247.2 33.19 1
  250.1 27.19 1
  251.1 59.94 1
  252.0 202.38 2
  253.0 28.56 1
  255.1 31.06 1
  256.1 32.31 1
  260.9 48.38 1
  262.2 31.94 1
  263.1 67.69 1
  264.1 12.31 1
  265.1 68.25 1
  266.1 14.00 1
  268.0 64.56 1
  269.1 566.33 5
  270.2 26.44 1
  275.9 32.44 1
  278.2 47.44 1
  279.1 182.19 2
  280.1 129.57 1
  281.0 40.31 1
  282.1 345.45 3
  283.1 8736.52 83
  284.2 139.38 1
  290.1 75.75 1
  291.2 184.76 2
  292.1 181.44 2
  293.1 187.88 2
  294.1 198.69 2
  296.2 417.95 4
  298.2 2099.87 20
  303.0 49.00 1
  306.2 748.14 7
  307.0 172.32 2
  308.1 259.07 2
  309.0 786.96 7
  310.0 32.69 1
  316.1 37.63 1
  319.2 562.01 5
  320.1 24.19 1
  321.1 293.51 3
  322.1 535.70 5
  323.2 30.44 1
  324.2 1230.28 12
  332.1 38.06 1
  333.2 16.13 1
  334.2 2778.50 26
  335.3 16.06 1
  336.2 310.38 3
  337.1 105588.45 999
  337.8 44.69 1
  350.1 17.69 1
  351.2 314.82 3
  352.1 941.28 9
  355.0 38.13 1
  370.2 133.31 1
  391.2 227.26 2
  392.1 24.31 1
  506.0 27.88 1
//