ACCESSION: MSBNK-EPA-ENTACT_AGILENT000989
RECORD_TITLE: HMR1171 trifluoroacetate (1:1); ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: HMR1171 trifluoroacetate (1:1)
CH$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 40

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$SPLASH: splash10-0fk9-9005100000-c8a4129600392c21843f
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.049476 1.13886 11
  58.065126 1.682235 16
  72.04439 1.264225 12
  72.080776 99.999999 999
  72.113139 4.114611 41
  72.125715 2.059955 20
  74.06004 4.717729 47
  100.07569 2.921149 29
  173.107325 1.596487 15
  203.063746 1.744147 17
  219.095046 1.290433 12
  229.079396 6.104012 60
  303.184923 3.697391 36
  304.192748 56.960537 569
  304.259468 1.790296 17
  305.197202 2.793893 27
  318.172013 1.595108 15
  333.139316 2.495124 24
  351.152561 2.121857 21
  459.206705 15.320558 153
  487.201619 1.162072 11
//