MassBank Record: MSBNK-EPA-ENTACT_AGILENT000204
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
//