ACCESSION: MSBNK-Eawag-EQ01123002
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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-9410000000-887c396f15dd4bf70139
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 -0.53
59.0491 C3H7O+ 1 59.0491 -0.95
69.0334 C4H5O+ 1 69.0335 -1.37
71.0128 C3H3O2+ 1 71.0128 0.29
73.0283 C3H5O2+ 1 73.0284 -1.2
85.0283 C4H5O2+ 1 85.0284 -1.11
87.0077 C3H3O3+ 1 87.0077 -0.03
95.0127 C5H3O2+ 1 95.0128 -0.66
97.0283 C5H5O2+ 1 97.0284 -0.91
103.0388 C4H7O3+ 1 103.039 -1.81
113.0231 C5H5O3+ 1 113.0233 -1.76
115.0024 C4H3O4+ 1 115.0026 -1.21
115.0387 C5H7O3+ 1 115.039 -2.28
127.0387 C6H7O3+ 1 127.039 -2.36
129.0181 C5H5O4+ 1 129.0182 -0.81
131.0336 C5H7O4+ 1 131.0339 -2.41
131.0705 C6H11O3+ 1 131.0703 1.49
141.0181 C6H5O4+ 1 141.0182 -0.67
145.0495 C6H9O4+ 1 145.0495 -0.58
159.0287 C6H7O5+ 1 159.0288 -0.68
171.0646 C8H11O4+ 1 171.0652 -3.32
217.0706 C9H13O6+ 1 217.0707 -0.28
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0335 3706387.2 62
59.0491 59144460 999
69.0334 6952729 117
71.0128 583658 9
73.0283 1018131.6 17
85.0283 4946129 83
87.0077 1708224.4 28
95.0127 2110323 35
97.0283 14232962 240
103.0388 2270220.2 38
113.0231 2934856.2 49
115.0024 1717928 29
115.0387 1116136.8 18
127.0387 1219714.2 20
129.0181 1535444.5 25
131.0336 2011916.8 33
131.0705 737753.8 12
141.0181 10043552 169
145.0495 1961681.9 33
159.0287 23284768 393
171.0646 2170793 36
217.0706 12642725 213
//
