ACCESSION: MSBNK-EPA-ENTACT_AGILENT001988
RECORD_TITLE: MK-578; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 573.3610285218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0230190000-27f234e0d03ce724d175
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.055124 1.995539 19
  95.030252 1.750658 17
  109.045902 1.612573 16
  130.087352 1.633397 16
  157.077122 6.490015 64
  159.061552 3.249534 32
  171.061552 1.025723 10
  173.077202 13.862586 138
  185.108422 3.423707 34
  211.120049 2.562259 25
  238.137457 1.65725 16
  239.155372 2.543372 25
  240.150621 22.85689 228
  260.182002 5.231351 52
  266.166271 4.061947 40
  413.227275 6.196604 61
  414.2353 2.369163 23
  422.260172 1.074959 10
  442.2664 2.448118 24
  573.361029 100.000002 999
//