ACCESSION: MSBNK-Keio_Univ-KO008905
RECORD_TITLE: Ciprofloxacin; LC-ESI-IT; MS2; m/z: 332; [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 C133

CH$NAME: Ciprofloxacin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₈FN₃O₃
CH$EXACT_MASS: 331.13322
CH$SMILES: OC(=O)C(=C1)C(=O)c(c3)c(cc(N(C4)CCNC4)c(F)3)N1C(C2)C2
CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
CH$LINK: CAS 85721-33-1
CH$LINK: KEGG C05349
CH$LINK: NIKKAJI J21.732H
CH$LINK: PUBCHEM 7727
CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022824

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 5.50

MS$FOCUSED_ION: PRECURSOR_M/Z 332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0090000000-6fc954ec7c93eaabef55
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  116.1 5.31 2
  130.2 1.06 1
  153.1 1.56 1
  159.1 2.06 1
  160.9 3.81 2
  163.0 1.06 1
  171.0 1.87 1
  173.7 1.06 1
  175.0 1.81 1
  176.1 4.00 2
  178.0 2.25 1
  184.0 3.94 2
  185.1 2.12 1
  185.9 2.06 1
  187.2 1.56 1
  189.0 7.44 3
  190.1 3.50 1
  191.0 12.38 5
  194.0 9.06 4
  197.9 34.06 14
  199.0 3.31 1
  200.8 3.94 2
  203.0 50.88 21
  204.0 21.62 9
  205.1 62.29 26
  206.2 5.69 2
  207.0 5.12 2
  209.9 8.37 3
  210.9 7.19 3
  212.1 18.57 8
  213.0 11.75 5
  213.9 8.13 3
  215.0 0.75 1
  217.0 9.69 4
  217.9 3.25 1
  219.1 5.06 2
  225.1 14.37 6
  226.1 39.49 16
  227.1 74.31 31
  229.0 3.56 1
  230.0 3.25 1
  231.0 91.92 38
  232.0 27.43 11
  233.0 4.25 2
  238.0 3.94 2
  239.0 34.62 14
  240.0 40.31 17
  245.1 408.13 170
  247.0 5.88 2
  248.0 3.50 1
  248.9 3.19 1
  250.0 2.69 1
  250.9 6.00 2
  252.0 5.88 2
  253.1 12.50 5
  256.1 3.25 1
  258.0 24.07 10
  266.1 1.19 1
  267.0 1.06 1
  268.1 430.56 179
  270.9 3.37 1
  272.0 9.18 4
  273.0 6.13 3
  279.4 5.37 2
  286.1 38.80 16
  287.2 15.06 6
  288.1 2404.10 999
  288.9 2.94 1
  290.2 14.37 6
  291.2 2.00 1
  294.1 10.75 4
  312.1 63.24 26
  313.5 1.56 1
  332.1 99.44 41
  333.0 1.50 1
  333.8 1.31 1
  352.9 0.81 1
  359.1 36.25 15
  364.0 1.50 1
  374.2 1.75 1
//