ACCESSION: MSBNK-Eawag-EQ01123053
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11230

CH$NAME: Diprogulic Acid
CH$NAME: (-)-Diacetone-2-keto-L-gulonic acid monohydrate
CH$NAME: 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈O₇
CH$EXACT_MASS: 274.1053
CH$SMILES: CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)O)C
CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)
CH$LINK: CAS 18467-77-1
CH$LINK: PUBCHEM CID:72085
CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65070

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$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 4.753 min

MS$FOCUSED_ION: BASE_PEAK 273.0978
MS$FOCUSED_ION: PRECURSOR_M/Z 273.098
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$SPLASH: splash10-001i-9000000000-0e54bf34892c5db1d6b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.32
  57.0345 C3H5O- 1 57.0346 -1.52
  59.0139 C2H3O2- 1 59.0139 1.45
  71.0139 C3H3O2- 1 71.0139 1.32
  72.9931 C2HO3- 1 72.9931 -0.48
  73.0294 C3H5O2- 1 73.0295 -0.81
  83.0138 C4H3O2- 1 83.0139 -0.47
  85.0295 C4H5O2- 1 85.0295 0.19
  95.0137 C5H3O2- 1 95.0139 -1.52
  113.0246 C5H5O3- 1 113.0244 1.92
  115.0399 C5H7O3- 1 115.0401 -1.55
  273.0981 C12H17O7- 1 273.098 0.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0189 212670.8 30
  57.0345 48633.1 6
  59.0139 20107.1 2
  71.0139 74485.7 10
  72.9931 51116.5 7
  73.0294 49151.4 6
  83.0138 7045743.5 999
  85.0295 96224.2 13
  95.0137 25331.1 3
  113.0246 21403.1 3
  115.0399 36221.7 5
  273.0981 473738.6 67
//