ACCESSION: MSBNK-EPA-ENTACT_AGILENT002211
RECORD_TITLE: MK-812; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: MK-812
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₄F₃N₃O₃
CH$EXACT_MASS: 469.2552265737
CH$SMILES: CC(C)C1(CC(CC1)NC1CCOCC1OC)C(=O)N1CC2=CC(=CN=C2CC1)C(F)(F)F
CH$IUPAC: InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
CH$LINK: CAS 851916-42-2
CH$LINK: INCHIKEY MTMDXAIUENDNDL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196412

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 468.247950122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0000900000-b5acba87be55e39581dc
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  174.053607 1.823969 18
  184.037957 1.783191 17
  201.064506 1.221354 12
  468.24795 99.999999 999
//