ACCESSION: MSBNK-Eawag-EQ01141604
RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11416

CH$NAME: Diroximel Fumarate
CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NO₆
CH$EXACT_MASS: 255.0743
CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O
CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3
CH$LINK: PUBCHEM CID:129317826
CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min

MS$FOCUSED_ION: BASE_PEAK 126.0548
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-6900000000-cd287a9d783d618afe4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.22
  55.0178 C3H3O+ 1 55.0178 -0.47
  55.0542 C4H7+ 1 55.0542 -0.49
  56.0496 C3H6N+ 1 56.0495 1.47
  70.0651 C4H8N+ 1 70.0651 -0.15
  85.0284 C4H5O2+ 1 85.0284 -0.64
  98.06 C5H8NO+ 1 98.06 -0.75
  113.0232 C5H5O3+ 1 113.0233 -0.64
  126.0548 C6H8NO2+ 1 126.055 -0.91
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0021 2951379.5 41
  55.0178 10111665 141
  55.0542 6766570 94
  56.0496 1789830.2 24
  70.0651 2259922 31
  85.0284 11543688 161
  98.06 25408078 354
  113.0232 9851499 137
  126.0548 71594328 999
//