ACCESSION: MSBNK-Keio_Univ-KO008906
RECORD_TITLE: Ciprofloxacin; LC-ESI-IT; MS3; m/z: 332/288; [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 C133
COMMENT: [MS2] KO008905

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 332/288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014j-0090000000-4941e415278d50eca72b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  134.9 5.47 7
  173.1 1.77 2
  179.1 1.77 2
  189.0 11.08 14
  190.9 5.69 7
  194.9 1.54 2
  197.0 9.07 11
  198.0 56.09 71
  199.0 7.38 9
  199.9 0.92 1
  201.1 2.15 3
  203.1 36.33 46
  204.0 41.77 53
  205.0 79.63 100
  208.2 7.39 9
  211.0 5.08 6
  212.0 25.53 32
  213.0 9.54 12
  215.1 14.92 19
  216.0 6.31 8
  216.9 4.62 6
  218.1 8.07 10
  219.0 45.32 57
  221.0 14.25 18
  224.0 3.08 4
  225.1 10.77 14
  226.0 22.32 28
  227.0 77.79 98
  229.1 2.85 4
  230.0 4.77 6
  231.0 58.08 73
  231.9 2.69 3
  238.0 6.08 8
  239.1 18.93 24
  240.1 113.56 143
  241.0 7.77 10
  242.9 2.54 3
  245.1 582.16 733
  247.2 6.15 8
  250.0 15.69 20
  253.0 2.77 3
  257.1 1.85 2
  258.0 14.54 18
  260.2 1.62 2
  267.3 8.07 10
  268.1 793.45 999
  268.7 4.61 6
  270.1 1.46 2
  271.1 17.16 22
  286.0 11.93 15
  288.2 84.78 107
//