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MassBank Record: AU278504

1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU278504
RECORD_TITLE: 1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.462 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$FOCUSED_ION: BASE_PEAK 267.1083
MS$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$SPLASH: splash10-0006-0910000000-7ace81a60fe5f0099a04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0625 C6H7N3+ 3 121.0634 -8.08
  122.0698 C3H10N2O3+ 3 122.0686 9.72
  124.0486 C2H8N2O4+ 2 124.0479 5.92
  132.0539 C4H8N2O3+ 3 132.0529 7.2
  135.0647 C5H11O4+ 4 135.0652 -3.28
  136.0495 C6H6N3O+ 3 136.0505 -7.92
  136.0859 C7H10N3+ 3 136.0869 -7.16
  137.0524 C5[13]CH6N3O+ 1 137.0544 -14.74
  137.0815 C6H9N4+ 4 137.0822 -4.88
  138.0649 C8H10O2+ 3 138.0675 -18.8
  139.0686 C7[13]CH10O2+ 1 139.0714 -20.53
  147.0643 C4H9N3O3+ 4 147.0638 3.11
  149.0812 C6H13O4+ 4 149.0808 2.33
  150.0643 C4H10N2O4+ 3 150.0635 5.23
  150.1023 C8H12N3+ 3 150.1026 -1.91
  153.0206 C10H3NO+ 4 153.0209 -2.3
  154.059 C6H8N3O2+ 2 154.0611 -13.68
  161.082 C8H9N4+ 4 161.0822 -1.29
  162.0882 C7H14O4+ 4 162.0887 -3.07
  163.0603 C7H7N4O+ 3 163.0614 -6.87
  165.0757 C7H9N4O+ 3 165.0771 -8.15
  166.0799 C6[13]CH9N4O+ 1 166.081 -6.82
  175.0605 C8H7N4O+ 3 175.0614 -5.22
  180.0637 C7H8N4O2+ 2 180.0642 -2.69
  181.0704 C7H9N4O2+ 2 181.072 -8.99
  182.0731 C6[13]CH9N4O2+ 1 182.0759 -15.37
  193.071 C10H11NO3+ 2 193.0733 -11.92
  194.0738 C9[13]CH11NO3+ 1 194.0772 -17.72
  195.0814 C8[13]C2H11NO3+ 1 195.0806 4.02
  205.1063 C7H15N3O4+ 2 205.1057 2.83
  207.087 C9H11N4O2+ 2 207.0877 -3.27
  211.0811 C8H11N4O3+ 2 211.0826 -6.96
  212.0851 C7[13]CH11N4O3+ 1 212.0865 -6.35
  221.1026 C10H13N4O2+ 1 221.1033 -3.08
  222.106 C9[13]CH13N4O2+ 1 222.1072 -5.37
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  121.0625 1244 33
  122.0698 2116 56
  124.0486 476 12
  132.0539 1216 32
  135.0647 544 14
  136.0495 3856 102
  136.0859 388 10
  137.0524 352 9
  137.0815 1120 29
  138.0649 4128 109
  139.0686 532 14
  147.0643 704 18
  149.0812 2172 57
  150.0643 804 21
  150.1023 1124 29
  153.0206 356 9
  154.059 2280 60
  161.082 412 10
  162.0882 892 23
  163.0603 2296 61
  165.0757 10400 276
  166.0799 1028 27
  175.0605 1172 31
  180.0637 1688 44
  181.0704 6436 171
  182.0731 440 11
  193.071 37524 999
  194.0738 3956 105
  195.0814 304 8
  205.1063 516 13
  207.087 608 16
  211.0811 14112 375
  212.0851 1720 45
  221.1026 2644 70
  222.106 344 9
//

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