ACCESSION: MSBNK-Eawag-EQ01123006
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302
AC$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 4.742 min

MS$FOCUSED_ION: BASE_PEAK 275.1123
MS$FOCUSED_ION: PRECURSOR_M/Z 275.1125
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$SPLASH: splash10-0a4i-9000000000-53985c29603c03da2274
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.53
  55.0179 C3H3O+ 1 55.0178 1.52
  57.0335 C3H5O+ 1 57.0335 0.14
  59.0491 C3H7O+ 1 59.0491 -0.63
  67.0176 C4H3O+ 1 67.0178 -3.55
  68.997 C3HO2+ 1 68.9971 -1.57
  69.0335 C4H5O+ 1 69.0335 -0.04
  71.0128 C3H3O2+ 1 71.0128 -0.03
  85.0284 C4H5O2+ 1 85.0284 0.06
  87.0075 C3H3O3+ 1 87.0077 -2.39
  95.0127 C5H3O2+ 1 95.0128 -0.58
  97.0285 C5H5O2+ 1 97.0284 0.97
  111.0075 C5H3O3+ 1 111.0077 -1.62
  115.0025 C4H3O4+ 1 115.0026 -1.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0385 264417.8 9
  55.0179 1345572.2 47
  57.0335 2183534 77
  59.0491 28119286 999
  67.0176 309345.8 10
  68.997 1811988.6 64
  69.0335 3718509.5 132
  71.0128 2961279.2 105
  85.0284 1049063.4 37
  87.0075 1434901.5 50
  95.0127 4767924 169
  97.0285 746369.8 26
  111.0075 397337.9 14
  115.0025 1059359.4 37
//