ACCESSION: MSBNK-EPA-ENTACT_AGILENT000267
RECORD_TITLE: AVE5638; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: AVE5638
CH$NAME: DTXSID0047371
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₃FN₂O₂
CH$EXACT_MASS: 402.1743561931
CH$SMILES: NCC1C=C(C=CC=1)C1CCN(CC1)C(=O)C1=CC=C(C#CC2=CC=CC=C2F)O1
CH$IUPAC: InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
CH$LINK: CAS 725228-45-5
CH$LINK: INCHIKEY FTLQSQQQFMZPKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9801235

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$FOCUSED_ION: PRECURSOR_M/Z 403.1816326448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0bta-3790000000-9c39ccc25497d9b45a20
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  42.033826 1.191426 11
  55.017841 3.085865 30
  55.054227 7.443545 74
  56.049476 58.638389 585
  67.054227 1.680176 16
  82.065126 3.421626 34
  84.080776 2.885725 28
  91.054227 8.404311 83
  95.012756 1.915354 19
  109.044805 4.098543 40
  115.054227 1.682557 16
  116.062052 1.872294 18
  117.069877 2.284142 22
  123.024069 1.15296 11
  129.069877 4.363169 43
  131.085527 15.799012 157
  133.044805 2.139895 21
  141.069877 1.312068 13
  142.077702 1.930514 19
  143.085527 1.700916 16
  144.080776 1.765506 17
  147.022927 1.223627 12
  151.054227 3.958787 39
  155.085527 2.455479 24
  157.044805 99.999999 999
  157.097154 3.63258 36
  158.047464 1.722993 17
  165.069877 1.32531 13
  170.05263 12.529941 125
  171.060455 18.254847 182
  172.07569 1.410483 14
  172.112076 6.559886 65
  199.054227 20.579129 205
  213.033491 82.601725 825
  213.091006 1.083193 10
  214.041316 1.046305 10
  220.06828 1.257276 12
  226.077702 8.441305 84
  227.049141 1.882879 18
  227.085527 12.96752 129
  233.076105 5.784387 57
  235.091755 2.408259 24
  245.076105 1.152155 11
  246.08393 22.848377 228
  247.091755 61.602808 615
  248.09958 1.351371 13
  252.093352 1.046694 10
  255.080441 2.951674 29
  257.076105 2.941829 29
  258.08393 2.538086 25
  259.091755 5.36707 53
  260.09958 2.110774 21
  261.107405 3.483174 34
  270.08393 2.694112 26
  271.091755 3.941913 39
  272.09958 2.12249 21
  273.107405 2.708824 27
  274.078845 2.03195 20
  275.085527 8.610381 86
  275.119032 1.591849 15
  284.09958 1.060503 10
  285.107405 4.414683 44
  289.10232 2.775511 27
  297.107405 1.040994 10
  303.080441 13.662476 136
  303.112804 1.776331 17
  331.111742 2.333341 23
  358.160169 1.990515 19
//