ACCESSION: MSBNK-EPA-ENTACT_AGILENT001413
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 418.137302515
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0038900000-4f17b13584f98cad0223
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.049476 5.67062 56
  58.065126 1.75866 17
  70.065126 1.151695 11
  84.080776 1.136959 11
  185.107325 5.908394 59
  189.082253 4.401715 43
  268.080656 1.042573 10
  273.063409 1.954231 19
  274.047425 1.36649 13
  274.068554 1.019809 10
  275.054107 1.230462 12
  281.085801 1.075508 10
  288.086884 24.532696 245
  289.069757 1.603652 16
  289.092029 1.116918 11
  290.068594 1.352268 13
  291.073974 1.488089 14
  295.092698 1.688731 16
  296.075571 1.316007 13
  297.084539 1.46278 14
  302.042339 1.423166 14
  303.073974 3.092593 30
  309.107205 2.381576 23
  310.079987 1.387133 13
  311.097903 1.243511 12
  315.073974 2.506998 25
  317.089624 9.621449 96
  324.13068 6.325179 63
  329.053239 1.839098 18
  331.105274 28.655557 286
  338.073559 7.23539 72
  343.068889 1.576752 15
  352.089209 2.170935 21
  352.125595 2.510852 25
  356.136909 1.272433 12
  357.084539 3.387391 33
  372.131823 1.647973 16
  380.121652 15.008425 149
  400.126738 100.000004 999
//