ACCESSION: MSBNK-EPA-ENTACT_AGILENT000988
RECORD_TITLE: HMR1171 trifluoroacetate (1:1); ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: HMR1171 trifluoroacetate (1:1)
CH$NAME: DTXSID3048522
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₄₈N₄O₃S
CH$EXACT_MASS: 604.3447121577
CH$SMILES: CN(C)CCN(CC)C1=CC(=C(C=C1C(=O)N(CC)CC)S(=O)(=O)CC1C=CC=CC=1)N1CCC(CC1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C35H48N4O3S/c1-6-37(7-2)35(40)31-25-34(43(41,42)27-28-15-11-9-12-16-28)33(26-32(31)38(8-3)24-23-36(4)5)39-21-19-30(20-22-39)29-17-13-10-14-18-29/h9-18,25-26,30H,6-8,19-24,27H2,1-5H3
CH$LINK: INCHIKEY AUEUBSJNKBZSKK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196348

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 605.3519886094
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0000009000-336a2335fd4a3acbf923
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  72.080776 2.251169 22
  459.210075 1.281628 12
  605.351989 100.000001 999
//