ACCESSION: MSBNK-Athens_Univ-AU278502
RECORD_TITLE: 1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2785
CH$NAME: 1-(3-carboxypropyl)-3,7-dimethylxanthine
CH$NAME: 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14N4O4
CH$EXACT_MASS: 266.1015049
CH$SMILES: CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C
CH$IUPAC: InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
CH$LINK: CAS
6493-07-8
CH$LINK: PUBCHEM
CID:151419
CH$LINK: INCHIKEY
WKASGTGXOGALBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
133451
CH$LINK: COMPTOX
DTXSID40215232
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.481 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 267.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0190000000-7fd5e9e11745b17cb765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
138.0656 C6H8N3O+ 3 138.0662 -4.43
181.0703 C7H9N4O2+ 2 181.072 -9.67
182.0746 C6[13]CH9N4O2+ 1 182.0759 -7.41
193.0706 C8H9N4O2+ 2 193.072 -7.45
194.0733 C7[13]CH9N4O2+ 1 194.0759 -13.4
205.1069 C7H15N3O4+ 2 205.1057 5.59
206.0686 C10H10N2O3+ 1 206.0686 -0.1
207.0861 C9H11N4O2+ 2 207.0877 -7.59
209.0483 C11H5N4O+ 2 209.0458 11.81
209.1127 C10H15N3O2+ 1 209.1159 -15.04
211.0812 C8H11N4O3+ 2 211.0826 -6.66
212.0857 C7[13]CH11N4O3+ 1 212.0865 -3.57
221.1026 C10H13N4O2+ 1 221.1033 -3.18
222.105 C9[13]CH13N4O2+ 1 222.1072 -10.02
223.1049 C11H15N2O3+ 1 223.1077 -12.53
249.0974 C11H13N4O3+ 1 249.0982 -3.43
250.1008 C10[13]CH13N4O3+ 1 250.1021 -5.33
267.1078 C11H15N4O4+ 1 267.1088 -3.77
268.1128 C10[13]CH15N4O4+ 1 268.1127 0.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
138.0656 1072 11
181.0703 9968 104
182.0746 1192 12
193.0706 17032 178
194.0733 1736 18
205.1069 2176 22
206.0686 632 6
207.0861 872 9
209.0483 716 7
209.1127 828 8
211.0812 9596 100
212.0857 1208 12
221.1026 95096 999
222.105 9884 103
223.1049 1172 12
249.0974 26124 274
250.1008 3660 38
267.1078 4768 50
268.1128 800 8
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