ACCESSION: MSBNK-Eawag-EQ01123005
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-d4474005b7ba9eee2834
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.54
  55.0177 C3H3O+ 1 55.0178 -2.16
  57.0334 C3H5O+ 1 57.0335 -0.93
  59.0491 C3H7O+ 1 59.0491 -0.44
  68.9971 C3HO2+ 1 68.9971 -0.25
  69.0335 C4H5O+ 1 69.0335 -0.37
  71.0127 C3H3O2+ 1 71.0128 -0.36
  73.0285 C3H5O2+ 1 73.0284 1.31
  83.0127 C4H3O2+ 1 83.0128 -0.95
  85.0283 C4H5O2+ 1 85.0284 -0.93
  87.0078 C3H3O3+ 1 87.0077 0.94
  95.0127 C5H3O2+ 1 95.0128 -0.58
  97.0284 C5H5O2+ 1 97.0284 0.19
  111.008 C5H3O3+ 1 111.0077 2.64
  113.0233 C5H5O3+ 1 113.0233 -0.27
  115.0027 C4H3O4+ 1 115.0026 1.11
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0385 497558.1 10
  55.0177 1263473.8 27
  57.0334 4051562.8 88
  59.0491 45609812 999
  68.9971 1778864.8 38
  69.0335 8585749 188
  71.0127 3189456 69
  73.0285 985399.9 21
  83.0127 485865.7 10
  85.0283 2866043 62
  87.0078 3127582.8 68
  95.0127 6492538.5 142
  97.0284 2133164 46
  111.008 435575.7 9
  113.0233 979008.2 21
  115.0027 2332419.8 51
//