ACCESSION: MSBNK-EPA-ENTACT_AGILENT000204
RECORD_TITLE: SR146131 trifluoroacetate (1:1); ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SR146131 trifluoroacetate (1:1)
CH$NAME: DTXSID6047369
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₃₆ClN₃O₅S
CH$EXACT_MASS: 609.2064197221
CH$SMILES: CC1C=C2C=C(C(=O)NC3=NC(C4C=C(OC)C(Cl)=CC=4OC)=C(CCC4CCCCC4)S3)N(CC(O)=O)C2=C(C)C=1
CH$IUPAC: InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)
CH$LINK: CAS 221671-62-1
CH$LINK: INCHIKEY NFDFTMICKVDYLQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196406

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$FOCUSED_ION: PRECURSOR_M/Z 610.2136961738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0054900000-d26138331ccf08d9bc4b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054227 1.097006 10
  69.069877 3.367363 33
  158.096426 1.304313 13
  172.07569 1.308614 13
  185.036384 4.386714 43
  186.09134 3.204604 32
  202.086255 47.320381 472
  230.080518 7.770603 77
  270.02194 1.051767 10
  283.029765 1.523084 15
  296.001001 2.126756 21
  297.008826 1.86669 18
  309.00903 3.102541 30
  377.07163 1.217525 12
  381.139803 39.426993 393
  392.094902 2.383812 23
  393.139316 3.121759 31
  407.119068 100 999
  407.196534 1.379748 13
  408.123034 1.551034 15
  564.208217 1.726377 17
//