ACCESSION: MSBNK-Eawag-EQ01123007
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-becc621c35a110e0d3b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.2
  57.0336 C3H5O+ 1 57.0335 2.41
  59.0491 C3H7O+ 1 59.0491 -0.18
  67.018 C4H3O+ 1 67.0178 2.82
  68.9971 C3HO2+ 1 68.9971 0.31
  69.0334 C4H5O+ 1 69.0335 -0.92
  71.0128 C3H3O2+ 1 71.0128 0.07
  85.0287 C4H5O2+ 1 85.0284 3.47
  87.0074 C3H3O3+ 1 87.0077 -3.18
  95.0128 C5H3O2+ 1 95.0128 -0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0179 1195729 56
  57.0336 1091056.9 51
  59.0491 21099548 999
  67.018 346157.8 16
  68.9971 2689028 127
  69.0334 1201569.8 56
  71.0128 2701242.5 127
  85.0287 355352.7 16
  87.0074 455700.4 21
  95.0128 3152087.8 149
//