ACCESSION: MSBNK-Eawag-EQ01141606
RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-89bfca48468cad291c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0
  55.0178 C3H3O+ 1 55.0178 -0.4
  55.0542 C4H7+ 1 55.0542 -0.07
  56.0495 C3H6N+ 1 56.0495 -0.16
  59.0127 C2H3O2+ 1 59.0128 -0.72
  70.0288 C3H4NO+ 1 70.0287 0.73
  70.0651 C4H8N+ 1 70.0651 -0.59
  72.0443 C3H6NO+ 1 72.0444 -0.65
  85.0284 C4H5O2+ 1 85.0284 -0.37
  98.06 C5H8NO+ 1 98.06 -0.21
  113.0232 C5H5O3+ 1 113.0233 -0.64
  126.0549 C6H8NO2+ 1 126.055 -0.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0022 8940253 352
  55.0178 25328164 999
  55.0542 4009430.8 158
  56.0495 8471909 334
  59.0127 850445.3 33
  70.0288 958508.3 37
  70.0651 2332802.8 92
  72.0443 1239554.2 48
  85.0284 10521659 414
  98.06 7677914 302
  113.0232 1599000.5 63
  126.0549 8586431 338
//