ACCESSION: MSBNK-Athens_Univ-AU278501
RECORD_TITLE: 1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.480 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$FOCUSED_ION: BASE_PEAK 267.108
MS$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$SPLASH: splash10-0002-0090000000-1dd5c9e962d4a80063cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.0693 C7H9N4O2+ 2 181.072 -14.77
  193.0699 C8H9N4O2+ 2 193.072 -11.14
  205.1062 C7H15N3O4+ 2 205.1057 2.63
  209.1133 C10H15N3O2+ 1 209.1159 -12.39
  221.1024 C10H13N4O2+ 1 221.1033 -4.21
  222.1051 C9[13]CH13N4O2+ 1 222.1072 -9.58
  249.0972 C11H13N4O3+ 1 249.0982 -4.13
  250.0991 C10[13]CH13N4O3+ 1 250.1021 -11.95
  267.1079 C11H15N4O4+ 1 267.1088 -3.37
  268.1116 C10[13]CH15N4O4+ 1 268.1127 -4.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  181.0693 476 6
  193.0699 488 6
  205.1062 672 8
  209.1133 2092 27
  221.1024 8880 116
  222.1051 1312 17
  249.0972 76252 999
  250.0991 10000 131
  267.1079 20384 267
  268.1116 2624 34
//