ACCESSION: MSBNK-EPA-ENTACT_AGILENT001418
RECORD_TITLE: Temafloxacin; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Temafloxacin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₈F₃N₃O₃
CH$EXACT_MASS: 417.1300260633
CH$SMILES: CC1CN(CCN1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O
CH$IUPAC: InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)
CH$LINK: CAS 108319-06-8
CH$LINK: INCHIKEY QKDHBVNJCZBTMR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60021

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 416.1227496116
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0091000000-291e698984c2d4dab587
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  152.031729 1.393083 13
  206.041151 16.959575 169
  214.03098 1.483328 14
  226.048522 1.09705 10
  234.036066 100.000001 999
  234.092438 1.297714 12
  240.050453 1.609293 16
  246.057195 1.088975 10
  254.042294 30.519333 304
  262.05479 2.017597 20
  268.050533 8.419484 84
  272.032872 1.209665 12
  274.053647 2.255996 22
  275.062615 2.415018 24
  281.053193 8.415788 84
  282.059875 5.294699 52
  286.048522 3.990079 39
  287.043771 4.200944 41
  288.059206 1.898702 18
  293.05205 2.160006 21
  300.060349 1.788398 17
  313.059421 4.680015 46
  327.075071 3.033425 30
  332.120464 7.837566 78
  352.126692 8.27303 82
//