ACCESSION: MSBNK-EPA-ENTACT_AGILENT000223
RECORD_TITLE: Trelanserin; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9210000000-babad7910bd63228023a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  41.003288 1.125363 11
  41.998537 99.999996 999
  42.022347 1.665581 16
  42.998952 1.445791 14
  44.998203 4.853354 48
  59.013853 14.559122 145
  60.986592 1.874947 18
  61.983184 1.313562 13
  68.998203 1.151282 11
  69.034588 2.367466 23
  85.029503 3.225782 32
  94.983518 2.120038 21
  97.02816 1.622787 16
  102.977171 2.924558 29
  133.065888 1.697233 16
  149.017693 6.903776 68
  163.033343 3.478514 34
  175.034685 1.977102 19
  187.043891 2.424824 24
  188.051716 1.273653 12
  189.048993 1.159093 11
  190.067366 7.865055 78
  192.060092 3.94295 39
  199.043891 1.67066 16
  200.051716 1.832464 18
  201.057746 1.008189 10
  202.067366 4.694348 46
  203.070025 1.317092 13
  218.074856 2.581651 25
  220.056801 1.702187 17
  220.089164 1.140717 11
  227.061472 1.866307 18
  234.071799 1.26419 12
  245.074065 2.061729 20
  407.134734 1.388866 13
//