ACCESSION: MSBNK-EPA-ENTACT_AGILENT001507
RECORD_TITLE: o-(Chloroacetylcarbamoyl)fumagillol; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: o-(Chloroacetylcarbamoyl)fumagillol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₈ClNO₆
CH$EXACT_MASS: 401.1605153444
CH$SMILES: CC1(OC1CC=C(C)C)C1C(OC)C(CCC21CO2)OC(=O)NC(=O)CCl
CH$IUPAC: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)
CH$LINK: CAS 129298-91-5
CH$LINK: INCHIKEY MSHZHSPISPJWHW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:369976

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$FOCUSED_ION: PRECURSOR_M/Z 400.1532388927
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-1900000000-cad0bf88aff6bb9212d2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  34.969401 1.166056 11
  41.998537 20.53468 205
  100.004017 100 999
  100.040402 1.441464 14
  117.97013 2.831007 28
//