ACCESSION: MSBNK-Eawag-EQ01123003
RECORD_TITLE: Diprogulic Acid; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-9200000000-13234c9f5ffdd72c58f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.11
57.0335 C3H5O+ 1 57.0335 -0.26
59.0491 C3H7O+ 1 59.0491 -0.63
69.0334 C4H5O+ 1 69.0335 -0.7
71.0127 C3H3O2+ 1 71.0128 -0.36
73.0282 C3H5O2+ 1 73.0284 -2.35
85.0284 C4H5O2+ 1 85.0284 -0.21
87.0076 C3H3O3+ 1 87.0077 -0.55
95.0126 C5H3O2+ 1 95.0128 -1.14
97.0284 C5H5O2+ 1 97.0284 -0.44
103.0392 C4H7O3+ 1 103.039 1.75
113.0232 C5H5O3+ 1 113.0233 -1.01
115.0026 C4H3O4+ 1 115.0026 -0.22
115.039 C5H7O3+ 1 115.039 0.17
127.0386 C6H7O3+ 1 127.039 -2.96
129.0183 C5H5O4+ 1 129.0182 0.61
131.0338 C5H7O4+ 1 131.0339 -0.66
141.0181 C6H5O4+ 1 141.0182 -0.99
145.0497 C6H9O4+ 1 145.0495 1.1
159.0289 C6H7O5+ 1 159.0288 0.76
171.0655 C8H11O4+ 1 171.0652 1.68
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0178 710104.4 13
57.0335 4211151.5 81
59.0491 51444420 999
69.0334 11033501 214
71.0127 1091805.9 21
73.0282 1134700.9 22
85.0284 5070775.5 98
87.0076 3915443.5 76
95.0126 4260819.5 82
97.0284 11396496 221
103.0392 931436.8 18
113.0232 4377002.5 84
115.0026 2734426 53
115.039 527028.6 10
127.0386 1510764.9 29
129.0183 819153.2 15
131.0338 691749.7 13
141.0181 5038276.5 97
145.0497 692672.4 13
159.0289 5097526 98
171.0655 534488.6 10
//
