ACCESSION: MSBNK-EPA-ENTACT_AGILENT000225
RECORD_TITLE: Trelanserin; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Trelanserin
CH$NAME: DTXSID2047355
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₄FN₅O₂S
CH$EXACT_MASS: 465.1634739772
CH$SMILES: NC(=O)CN1C2C=C(F)C=CC=2C(CCN2CCN(CC2)C2=NC=CC3SC=CC=32)=CC1=O
CH$IUPAC: InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)
CH$LINK: CAS 189003-92-7
CH$LINK: INCHIKEY JDLYOFUDIKMYBL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9869105

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 464.1561975255
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03dl-5010900000-2e48248e489c400f9c39
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.998537 52.410735 523
  42.022347 1.089309 10
  44.998203 3.025445 30
  59.013853 9.554429 95
  85.029503 2.448293 24
  102.977171 1.018762 10
  115.038725 1.792789 17
  133.065689 1.522748 15
  145.049273 2.939222 29
  202.065571 1.127804 11
  218.074856 1.199793 11
  220.055006 2.224127 22
  245.073179 5.224717 52
  279.125135 4.359756 43
  440.156198 1.081406 10
  446.145633 1.232929 12
  450.140547 4.078568 40
  451.148372 1.631551 16
  462.140547 2.878293 28
  464.156198 100.000001 999
//