ACCESSION: MSBNK-EPA-ENTACT_AGILENT000224
RECORD_TITLE: Trelanserin; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0006-9020100000-35ad149195bfef104332
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.003288 1.023133 10
  41.998537 100.000004 999
  42.022347 2.150137 21
  42.998952 1.075474 10
  44.998203 4.221054 42
  59.013853 11.789259 117
  61.983184 1.699499 16
  85.029503 3.860289 38
  94.983518 1.684716 16
  97.029303 2.255594 22
  102.977171 1.24802 12
  112.986673 1.039189 10
  115.038725 1.006293 10
  118.993866 1.011241 10
  133.067031 1.109544 11
  149.019035 1.092056 10
  190.067366 3.807046 38
  202.067366 3.615097 36
  203.070025 1.546399 15
  218.075742 6.51185 65
  219.079544 1.165106 11
  220.055006 5.232476 52
  227.061472 1.213524 12
  245.073179 17.117738 171
  246.078519 2.132157 21
  401.141928 2.039058 20
  422.145633 1.130498 11
  446.145633 3.877025 38
  450.140547 3.283605 32
  451.148372 1.018011 10
  462.140547 1.091597 10
  464.156198 9.373038 93
//