MassBank Record: MSBNK-EPA-ENTACT_AGILENT001413
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
//