ACCESSION: MSBNK-Antwerp_Univ-METOX_P102104_EF88
RECORD_TITLE: THYMIDINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1021
CH$NAME: THYMIDINE
CH$NAME: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C10H14N2O5
CH$EXACT_MASS: 242.0903
CH$SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
CH$LINK: CAS
50-89-5
CH$LINK: CHEBI
17748
CH$LINK: KEGG
C00214
CH$LINK: PUBCHEM
CID:5789
CH$LINK: INCHIKEY
IQFYYKKMVGJFEH-XLPZGREQSA-N
CH$LINK: CHEMSPIDER
5585
CH$LINK: COMPTOX
DTXSID5023661
AC$INSTRUMENT: Agilent 6530 QTOF
AC$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 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-977
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: BASE_PEAK 127.05
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0975
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 142441
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-004i-3900000000-39716775095de0222890
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
43.0549 C3H7+ 1 43.0542 15.54
44.0495 C2H6N+ 1 44.0495 1.41
45.0337 C2H5O+ 1 45.0335 4.66
53.0392 C4H5+ 1 53.0386 11.21
54.0337 C3H4N+ 1 54.0338 -1.83
54.1034 C2H14O+ 1 54.1039 -9.08
57.0698 C4H9+ 1 57.0699 -1.9
62.0588 C2H8NO+ 1 62.06 -19.74
65.036 H5N2O2+ 1 65.0346 22.61
67.0539 C5H7+ 1 67.0542 -5.1
67.0747 C2H11O2+ 1 67.0754 -10.16
69.0343 C4H5O+ 1 69.0335 11.12
70.0145 C2H2N2O+ 1 70.0162 -24.01
73.0293 C3H5O2+ 1 73.0284 12.82
81.0583 C5H7N+ 1 81.0573 12.89
82.0291 C4H4NO+ 1 82.0287 4.11
84.0456 C4H6NO+ 1 84.0444 14.93
85.0617 H9N2O3+ 1 85.0608 11.23
99.0439 C5H7O2+ 1 99.0441 -1.59
102.0907 C5H12NO+ 2 102.0913 -6.19
103.0978 C2H15O4+ 2 103.0965 12.47
110.0234 C5H4NO2+ 2 110.0237 -1.91
112.094 C3H14NO3+ 1 112.0968 -25
117.0554 C5H9O3+ 2 117.0546 7.04
118.0697 CH12NO5+ 1 118.071 -11.1
123.1178 C9H15+ 1 123.1168 7.97
127.0495 C5H7N2O2+ 2 127.0502 -5.43
128.0923 C3H14NO4+ 2 128.0917 4.28
129.0437 C8H5N2+ 2 129.0447 -7.76
130.1 C7H14O2+ 1 130.0988 8.9
141.0466 C9H5N2+ 1 141.0447 12.98
145.0501 C6H9O4+ 2 145.0495 3.85
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
43.0549 312.8 31
44.0495 248.6 25
45.0337 1089.4 110
53.0392 159.8 16
54.0337 70.1 7
54.1034 21.1 2
57.0698 46.2 4
62.0588 264.9 26
65.036 42.9 4
67.0539 57.6 5
67.0747 24 2
69.0343 491.5 49
70.0145 40.9 4
73.0293 650.8 66
81.0583 158.9 16
82.0291 188.1 19
84.0456 172.2 17
85.0617 227.8 23
99.0439 529.1 53
102.0907 620.9 63
103.0978 49 4
110.0234 2014.5 204
112.094 26.5 2
117.0554 621.7 63
118.0697 52.1 5
123.1178 219.9 22
127.0495 9832.2 999
128.0923 29.2 2
129.0437 17 1
130.1 25.1 2
141.0466 60 6
145.0501 30.8 3
//
