ACCESSION: MSBNK-Eawag-EQ01123001
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-2390000000-ad72829e4ea86bc4ae19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -0.73
  59.0491 C3H7O+ 1 59.0491 -0.95
  69.0334 C4H5O+ 1 69.0335 -1.48
  85.0283 C4H5O2+ 1 85.0284 -0.75
  97.0283 C5H5O2+ 1 97.0284 -0.76
  103.0387 C4H7O3+ 1 103.039 -2.99
  129.0179 C5H5O4+ 1 129.0182 -2.23
  131.0338 C5H7O4+ 1 131.0339 -0.66
  131.07 C6H11O3+ 1 131.0703 -1.89
  141.0181 C6H5O4+ 1 141.0182 -1.21
  145.0489 C6H9O4+ 1 145.0495 -4.58
  159.0287 C6H7O5+ 1 159.0288 -0.87
  171.065 C8H11O4+ 1 171.0652 -1
  217.0705 C9H13O6+ 1 217.0707 -0.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0334 640609.6 8
  59.0491 17948354 226
  69.0334 535329.6 6
  85.0283 1658218.1 20
  97.0283 1641211.6 20
  103.0387 543404.1 6
  129.0179 2135290 26
  131.0338 1175103.9 14
  131.07 797680.6 10
  141.0181 3224859.2 40
  145.0489 352590.2 4
  159.0287 17801038 225
  171.065 1306689.4 16
  217.0705 79006560 999
//