ACCESSION: MSBNK-Eawag-EQ01123004
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-77b4529c337be0ba62b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -3.75
  57.0335 C3H5O+ 1 57.0335 0.2
  59.0491 C3H7O+ 1 59.0491 -0.82
  68.997 C3HO2+ 1 68.9971 -1.68
  69.0334 C4H5O+ 1 69.0335 -0.92
  71.0126 C3H3O2+ 1 71.0128 -1.65
  73.0283 C3H5O2+ 1 73.0284 -0.78
  83.0127 C4H3O2+ 1 83.0128 -1.04
  85.0284 C4H5O2+ 1 85.0284 -0.57
  87.0076 C3H3O3+ 1 87.0077 -1.34
  95.0126 C5H3O2+ 1 95.0128 -1.3
  97.0284 C5H5O2+ 1 97.0284 -0.52
  113.0232 C5H5O3+ 1 113.0233 -0.68
  115.0024 C4H3O4+ 1 115.0026 -1.74
  127.039 C6H7O3+ 1 127.039 0.16
  129.0182 C5H5O4+ 1 129.0182 -0.58
  141.0185 C6H5O4+ 1 141.0182 1.71
  159.0287 C6H7O5+ 1 159.0288 -0.49
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0176 608300.6 15
  57.0335 3280279.2 81
  59.0491 39990820 999
  68.997 705925.9 17
  69.0334 9186023 229
  71.0126 2041640.8 51
  73.0283 994305.4 24
  83.0127 344986.1 8
  85.0284 3840960 95
  87.0076 4110265.2 102
  95.0126 4990263.5 124
  97.0284 4811161 120
  113.0232 1894391.6 47
  115.0024 2553258.8 63
  127.039 305178.9 7
  129.0182 328852.8 8
  141.0185 1923564.6 48
  159.0287 828888.9 20
//