ACCESSION: MSBNK-EPA-ENTACT_AGILENT001615
RECORD_TITLE: PharmaGSID_48510; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48510
CH$NAME: DTXSID9048510
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₆F₄N₂O₄
CH$EXACT_MASS: 436.1046198144
CH$SMILES: OC(=O)C1=CC(=CC=C1)N(CC1=CN=CC=C1)C1C=C(OC(F)F)C(=CC=1)OC(F)F
CH$IUPAC: InChI=1S/C21H16F4N2O4/c22-20(23)30-17-7-6-16(10-18(17)31-21(24)25)27(12-13-3-2-8-26-11-13)15-5-1-4-14(9-15)19(28)29/h1-11,20-21H,12H2,(H,28,29)
CH$LINK: CAS 460081-99-6
CH$LINK: INCHIKEY GLUDVMFRXKAGHO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10160166

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$FOCUSED_ION: PRECURSOR_M/Z 435.0973433627
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-3592000000-04a65b650c097cb3cb0e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  39.00518 12.207036 121
  57.034588 2.222266 22
  59.013853 30.248026 302
  62.988781 3.857806 38
  67.000095 2.16369 21
  69.034588 3.126226 31
  71.013853 1.528905 15
  77.039674 1.151909 11
  78.034923 4.775225 47
  79.018938 1.161106 11
  85.029503 15.106042 150
  90.034923 3.705092 37
  91.018938 12.125021 121
  97.029503 4.784863 47
  133.065888 4.198318 41
  152.050573 5.962314 59
  153.056861 1.092593 10
  161.081932 1.845296 18
  163.042748 2.678938 26
  164.050573 2.853811 28
  167.074048 1.376179 13
  168.081873 5.251394 52
  180.045487 7.191715 71
  181.053312 10.460712 104
  181.074442 3.832352 38
  182.056013 1.690747 16
  183.048976 1.481102 14
  186.037208 3.424646 34
  194.061137 2.198753 21
  197.048227 4.366856 43
  197.070735 3.048962 30
  198.056052 14.397327 143
  199.063877 100.000003 999
  199.117804 1.978086 19
  200.064292 14.274984 142
  201.060684 4.150404 41
  208.040402 4.980001 49
  209.046925 2.189947 21
  218.097523 1.413015 14
  227.038805 2.011466 20
  228.04663 1.967173 19
  228.081873 3.079847 30
  229.054455 2.220828 22
  230.043437 2.542002 25
  231.048976 1.42658 14
  243.055085 1.11554 11
  244.074107 1.381635 13
  244.100597 2.199426 21
  245.083311 1.477181 14
  245.108422 4.035808 40
  246.092438 8.816449 88
  247.045033 8.845361 88
  247.092852 1.672603 16
  248.052858 19.267165 192
  249.059541 11.10909 110
  250.050967 5.974919 59
  251.056347 3.231159 32
  255.091235 2.820044 28
  256.09906 1.213801 12
  258.037208 1.966823 19
  263.093875 1.251798 12
  264.072725 7.04222 70
  265.08343 3.462224 34
  271.087687 1.845481 18
  272.0704 1.038212 10
  272.095512 2.121797 21
  273.103337 23.4125 233
  274.084908 1.128558 11
  274.106037 4.968644 49
  278.043437 1.623663 16
  279.051262 1.28021 12
  289.098251 4.52329 45
  290.106076 7.528998 75
  291.111457 5.703753 56
  292.104026 4.409466 44
  293.084613 1.815918 18
  293.10444 1.598871 15
  298.049665 18.448034 184
  299.05749 72.4394 723
  299.118987 1.30051 12
  300.061492 11.751874 117
  301.063009 1.030214 10
  301.098251 2.718027 27
  313.091984 7.186986 71
  314.095986 1.756776 17
  315.076214 9.163718 91
  320.096654 1.64252 16
  340.102883 18.952419 189
  341.10444 5.766578 57
  364.096615 2.814154 28
  391.107514 1.492181 14
//