ACCESSION: MSBNK-CASMI_2016-SM871101
RECORD_TITLE: 1-(3-carboxypropyl)-3,7-dimethylxanthine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8711
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$EXACT_MASS: 266.10150
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1087
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1088
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 2.3.1
PK$SPLASH: splash10-00dm-0490000000-5f4dae7c7b2f0362722a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.45
69.0448 C3H5N2+ 1 69.0447 1.03
81.0448 C4H5N2+ 1 81.0447 0.91
83.024 C3H3N2O+ 1 83.024 0.13
83.0604 C4H7N2+ 1 83.0604 0.12
87.044 C4H7O2+ 1 87.0441 -0.29
108.0557 C5H6N3+ 1 108.0556 0.28
109.076 C6H9N2+ 1 109.076 0.05
110.0713 C5H8N3+ 1 110.0713 0.21
121.0635 C6H7N3+ 1 121.0634 0.17
122.0712 C6H8N3+ 1 122.0713 -0.38
135.0665 C6H7N4+ 1 135.0665 0.16
136.0505 C6H6N3O+ 1 136.0505 -0.18
136.0868 C7H10N3+ 1 136.0869 -1.13
137.0822 C6H9N4+ 1 137.0822 -0.12
138.0662 C6H8N3O+ 1 138.0662 -0.23
149.0824 C7H9N4+ 1 149.0822 1.63
150.0663 C7H8N3O+ 1 150.0662 0.47
150.1026 C8H12N3+ 1 150.1026 0.11
154.0612 C6H8N3O2+ 1 154.0611 0.63
162.0898 C8H10N4+ 1 162.09 -1.4
163.0615 C7H7N4O+ 1 163.0614 0.09
165.077 C7H9N4O+ 1 165.0771 -0.23
178.0977 C9H12N3O+ 1 178.0975 1.31
180.0639 C7H8N4O2+ 1 180.0642 -1.31
181.072 C7H9N4O2+ 1 181.072 -0.11
193.0721 C8H9N4O2+ 1 193.072 0.36
205.1084 C10H13N4O+ 1 205.1084 0.24
207.0877 C9H11N4O2+ 1 207.0877 0.4
211.0826 C8H11N4O3+ 1 211.0826 0.02
221.1033 C10H13N4O2+ 1 221.1033 0.14
225.0984 C9H13N4O3+ 1 225.0982 0.88
249.0983 C11H13N4O3+ 1 249.0982 0.17
267.1088 C11H15N4O4+ 1 267.1088 0.21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0497 30232.4 2
69.0448 87000 6
81.0448 43562.7 3
83.024 67935.8 4
83.0604 68302 4
87.044 70065.3 5
108.0557 87806.4 6
109.076 19102.8 1
110.0713 246920.7 17
121.0635 15512.4 1
122.0712 93843 6
135.0665 16665.4 1
136.0505 114721.7 8
136.0868 14024 1
137.0822 36755.4 2
138.0662 1894773.4 137
149.0824 70362.5 5
150.0663 18125 1
150.1026 262334.7 19
154.0612 139452.5 10
162.0898 18306.7 1
163.0615 63119.8 4
165.077 203970.4 14
178.0977 18692.7 1
180.0639 119566.3 8
181.072 3339307.5 242
193.0721 8650501 627
205.1084 388407 28
207.0877 123513 8
211.0826 1287694 93
221.1033 13762505 999
225.0984 103336.9 7
249.0983 12236869 888
267.1088 5375948 390
//
