ACCESSION: MSBNK-Eawag-EQ01141607
RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-f8c50b3963e7760ebd0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0
  55.0178 C3H3O+ 1 55.0178 -0.05
  55.0543 C4H7+ 1 55.0542 0.69
  56.0494 C3H6N+ 1 56.0495 -0.5
  59.0128 C2H3O2+ 1 59.0128 1.16
  70.0288 C3H4NO+ 1 70.0287 0.3
  70.0651 C4H8N+ 1 70.0651 0.07
  72.0444 C3H6NO+ 1 72.0444 0.73
  85.0283 C4H5O2+ 1 85.0284 -0.91
  98.0601 C5H8NO+ 1 98.06 0.18
  126.0551 C6H8NO2+ 1 126.055 1.27
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 9952407 454
  55.0178 21896808 999
  55.0543 1097922.2 50
  56.0494 8763292 399
  59.0128 353363.9 16
  70.0288 554733.6 25
  70.0651 580537 26
  72.0444 968898.8 44
  85.0283 3758981.8 171
  98.0601 868611.9 39
  126.0551 453947.3 20
//