ACCESSION: MSBNK-EPA-ENTACT_AGILENT000266
RECORD_TITLE: AVE5638; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0udi-1019100000-0c5b8209a3cc0e2dccdc
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.054227 1.032251 10
  56.049476 26.757409 267
  82.065126 2.738832 27
  84.080776 3.160841 31
  98.06004 1.185698 11
  131.085527 2.637148 26
  157.044805 2.864618 28
  171.060455 2.386461 23
  172.112076 1.657614 16
  174.127726 2.235336 22
  199.054227 5.68517 56
  200.10699 1.705555 17
  213.033491 9.395536 93
  217.13354 5.216152 52
  238.122641 1.470983 14
  247.091755 6.097992 60
  261.107405 1.245819 12
  273.107405 1.750343 17
  275.085527 2.335582 23
  287.123055 1.18936 11
  303.081584 100.000001 999
  303.14919 1.808319 18
  315.11797 1.077461 10
  316.149604 1.473481 14
  331.111742 8.097964 80
  358.160169 19.486956 194
  386.155084 55.169789 551
  403.181633 36.7067 366
//