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MassBank Record: AU278505

1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: AU278505
RECORD_TITLE: 1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.437 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$FOCUSED_ION: BASE_PEAK 267.1078
MS$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$SPLASH: splash10-02g6-0900000000-09c14b54bd74eb1d880a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0554 C6H6N3+ 3 120.0556 -1.85
  121.0624 C6H7N3+ 3 121.0634 -8.59
  122.0595 C7H8NO+ 3 122.06 -4.79
  122.0699 C3H10N2O3+ 3 122.0686 10.62
  124.0491 C2H8N2O4+ 3 124.0479 10.16
  132.0534 C4H8N2O3+ 2 132.0529 3.28
  134.0694 C4H10N2O3+ 3 134.0686 6.01
  135.065 C5H11O4+ 4 135.0652 -1.46
  136.0489 C8H8O2+ 3 136.0519 -22.22
  137.0554 C7[13]CH8O2+ 1 137.0558 -3.15
  137.0806 C5H13O4+ 4 137.0808 -1.75
  138.0642 C3H10N2O4+ 3 138.0635 5.3
  147.0655 C6H11O4+ 4 147.0652 1.89
  148.0736 C6H12O4+ 4 148.073 4.08
  149.0819 C7H9N4+ 4 149.0822 -2.1
  150.0652 C7H8N3O+ 3 150.0662 -6.86
  154.0597 C6H8N3O2+ 2 154.0611 -8.85
  161.0799 C5H11N3O3+ 4 161.0795 2.83
  163.0607 C7H7N4O+ 3 163.0614 -4.45
  164.0635 C4H10N3O4+ 1 164.0666 -18.74
  165.0754 C7H9N4O+ 3 165.0771 -10.28
  166.0588 C7H8N3O2+ 2 166.0611 -14.1
  166.0786 C6[13]CH9N4O+ 1 166.081 -14.23
  175.0584 C5H9N3O4+ 3 175.0588 -1.78
  179.055 C7H7N4O2+ 2 179.0564 -7.28
  180.0624 C7H8N4O2+ 2 180.0642 -9.96
  181.0707 C7H9N4O2+ 2 181.072 -7.18
  193.0706 C8H9N4O2+ 2 193.072 -7.4
  194.074 C7[13]CH9N4O2+ 1 194.0759 -9.76
  211.0811 C8H11N4O3+ 2 211.0826 -7.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  120.0554 456 58
  121.0624 2404 307
  122.0595 424 54
  122.0699 1888 241
  124.0491 712 91
  132.0534 1248 159
  134.0694 664 85
  135.065 728 93
  136.0489 3136 401
  137.0554 456 58
  137.0806 1064 136
  138.0642 3844 492
  147.0655 1128 144
  148.0736 356 45
  149.0819 1128 144
  150.0652 548 70
  154.0597 1328 170
  161.0799 444 56
  163.0607 1796 230
  164.0635 352 45
  165.0754 6988 895
  166.0588 464 59
  166.0786 716 91
  175.0584 636 81
  179.055 584 74
  180.0624 776 99
  181.0707 2888 369
  193.0706 7800 999
  194.074 612 78
  211.0811 2804 359
//

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