ACCESSION: MSBNK-EPA-ENTACT_AGILENT001986
RECORD_TITLE: MK-578; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: MK-578
CH$NAME: DTXSID0047327
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₄₇FN₄O₂
CH$EXACT_MASS: 574.3683049735
CH$SMILES: CN(C(C(C)C)C(O)=O)C1CC(C(CN2CCC(CC2)C2=CC(CC3C=CC=CC=3)=NN2CC)C1)C1C=C(F)C=CC=1
CH$IUPAC: InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)
CH$LINK: CAS 313994-79-5
CH$LINK: INCHIKEY ZTENZJJCFACIAK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5481119

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 575.3755814252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004l-0000890000-ef0abf4609e4114ad039
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  444.280953 83.939621 838
  444.358454 1.762397 17
  475.319329 10.642655 106
  575.375581 99.999996 999
//