ACCESSION: MSBNK-Eawag-EQ01141605
RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a6s-9300000000-7b5325ac514e5756df67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1
  55.0178 C3H3O+ 1 55.0178 -0.54
  55.0542 C4H7+ 1 55.0542 -0.28
  56.0494 C3H6N+ 1 56.0495 -0.5
  59.0129 C2H3O2+ 1 59.0128 2.06
  70.0289 C3H4NO+ 1 70.0287 2.04
  70.0651 C4H8N+ 1 70.0651 -0.7
  72.0444 C3H6NO+ 1 72.0444 -0.02
  85.0284 C4H5O2+ 1 85.0284 -0.28
  98.06 C5H8NO+ 1 98.06 -0.67
  113.0232 C5H5O3+ 1 113.0233 -1.18
  126.0549 C6H8NO2+ 1 126.055 -0.79
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0021 6367017.5 252
  55.0178 17964128 713
  55.0542 6034323.5 239
  56.0494 5006361.5 198
  59.0129 955388.2 37
  70.0289 469602.6 18
  70.0651 2975078 118
  72.0444 408652.5 16
  85.0284 11769885 467
  98.06 16586682 658
  113.0232 4544276.5 180
  126.0549 25168462 999
//