ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_EF88
RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1037
CH$NAME: RIBOFLAVIN
CH$NAME: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C17H20N4O6
CH$EXACT_MASS: 376.13828
CH$SMILES: CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
CH$IUPAC: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
CH$LINK: CAS
83-88-5
CH$LINK: CHEBI
17015
CH$LINK: KEGG
D00050
CH$LINK: PUBCHEM
CID:493570
CH$LINK: INCHIKEY
AUNGANRZJHBGPY-SCRDCRAPSA-N
CH$LINK: CHEMSPIDER
431981
CH$LINK: COMPTOX
DTXSID8021777
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$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 922.0098
MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 202191
MS$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$SPLASH: splash10-0006-2293000000-e781c358964709d53fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0395 C3H5+ 1 41.0386 23.66
43.0183 C2H3O+ 1 43.0178 10.49
43.0536 C3H7+ 1 43.0542 -15.65
45.0345 C2H5O+ 1 45.0335 23.47
51.024 C4H3+ 1 51.0229 21
53.0373 C4H5+ 1 53.0386 -23.71
61.0285 C2H5O2+ 2 61.0284 2.35
61.0861 H13O3+ 1 61.0859 3.1
62.0575 H6N4+ 1 62.0587 -19.05
71.034 H7O4+ 2 71.0339 1.76
73.0279 C3H5O2+ 2 73.0284 -6.89
75.0425 CH5N3O+ 2 75.0427 -3.38
80.048 C2H8O3+ 2 80.0468 15.14
81.0532 H7N3O2+ 2 81.0533 -1.49
99.0438 C5H7O2+ 2 99.0441 -2.34
103.053 C8H7+ 1 103.0542 -12.31
109.0729 C3H11NO3+ 3 109.0733 -3.85
117.0567 C8H7N+ 2 117.0573 -5.22
126.0567 C6H8NO2+ 2 126.055 13.58
130.0677 H10N4O4+ 2 130.0697 -14.9
132.0746 CH12N2O5+ 2 132.0741 4.28
133.1492 C7H19NO+ 1 133.1461 23.06
146.0838 C9H10N2+ 2 146.0838 -0.49
155.0458 C6H7N2O3+ 4 155.0451 4.35
157.0748 C10H9N2+ 3 157.076 -8.01
170.071 C10H8N3+ 3 170.0713 -1.5
170.1649 C9H20N3+ 1 170.1652 -1.34
172.0877 C12H12O+ 3 172.0883 -3.01
173.1057 C8H15NO3+ 4 173.1046 6.1
177.0767 C8H9N4O+ 4 177.0771 -2.06
183.091 C12H11N2+ 3 183.0917 -3.71
186.102 C11H12N3+ 3 186.1026 -3.24
187.1122 C13H15O+ 4 187.1117 2.26
191.1286 C10H15N4+ 4 191.1291 -2.53
197.0997 C5H15N3O5+ 5 197.1006 -4.87
198.066 C11H8N3O+ 3 198.0662 -0.84
199.0774 C13H11O2+ 3 199.0754 10.52
200.082 C11H10N3O+ 3 200.0818 0.74
202.9927 C8HN3O4+ 2 202.9962 -17.24
203.1139 C7H15N4O3+ 4 203.1139 0.21
207.0928 C14H11N2+ 3 207.0917 5.62
209.1265 C8H19NO5+ 3 209.1258 3.43
211.0863 C13H11N2O+ 3 211.0866 -1.3
214.0881 C13H12NO2+ 4 214.0863 8.61
218.0985 C16H12N+ 4 218.0964 9.74
220.1105 C13H16O3+ 4 220.1094 4.8
223.1117 C16H15O+ 4 223.1117 -0.12
225.1154 C15H15NO+ 6 225.1148 2.76
226.0823 C9H12N3O4+ 4 226.0822 0.42
227.059 C16H7N2+ 5 227.0604 -5.89
228.0889 C13H12N2O2+ 3 228.0893 -1.93
229.0961 C13H13N2O2+ 3 229.0972 -4.7
230.1675 C14H20N3+ 1 230.1652 10.31
231.115 C13H15N2O2+ 2 231.1128 9.5
239.0877 C10H13N3O4+ 3 239.0901 -9.68
240.1119 C14H14N3O+ 4 240.1131 -5.29
241.0329 C8H7N3O6+ 5 241.0329 -0.35
242.0844 C17H10N2+ 5 242.0838 2.47
243.0883 C12H11N4O2+ 5 243.0877 2.55
244.0958 C12H12N4O2+ 5 244.0955 1.46
245.0778 C9H13N2O6+ 5 245.0768 3.98
246.1058 C9H16N3O5+ 5 246.1084 -10.66
246.9945 C10H3N2O6+ 2 246.9986 -16.47
252.0079 C17H2NO2+ 5 252.008 -0.29
252.1094 C12H16N2O4+ 4 252.1105 -4.18
254.1331 C8H20N3O6+ 5 254.1347 -6.04
255.1209 C11H17N3O4+ 4 255.1214 -1.67
256.0178 C17H4O3+ 5 256.0155 8.95
256.1055 C11H16N2O5+ 3 256.1054 0.63
257.1191 C16H17O3+ 4 257.1172 7.2
269.0807 C16H13O4+ 4 269.0808 -0.42
271.0984 C17H11N4+ 6 271.0978 2.11
273.1047 C11H17N2O6+ 4 273.1081 -12.35
274.0352 C13H8NO6+ 3 274.0346 2.07
274.1182 C14H16N3O3+ 4 274.1186 -1.46
275.1289 C17H15N4+ 5 275.1291 -0.97
280.086 C16H12N2O3+ 4 280.0842 6.37
282.0847 C12H14N2O6+ 3 282.0846 0.35
285.1055 C12H17N2O6+ 4 285.1081 -9.13
299.1126 C15H15N4O3+ 3 299.1139 -4.13
300.0967 C15H14N3O4+ 2 300.0979 -3.78
311.1139 C16H15N4O3+ 2 311.1139 0.01
317.1259 C17H19NO5+ 2 317.1258 0.24
329.123 C16H17N4O4+ 1 329.1244 -4.37
334.1337 C17H20NO6+ 3 334.1285 15.55
353.0845 C17H13N4O5+ 1 353.088 -9.99
359.1386 C17H19N4O5+ 1 359.135 9.96
360.121 C17H18N3O6+ 1 360.119 5.55
377.1476 C17H21N4O6+ 1 377.1456 5.36
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
41.0395 165 18
43.0183 700.8 80
43.0536 262.2 30
45.0345 248.8 28
51.024 40.1 4
53.0373 174.8 20
61.0285 155.3 17
61.0861 10.4 1
62.0575 14.4 1
71.034 392 45
73.0279 265.3 30
75.0425 66.2 7
80.048 104.6 12
81.0532 129.3 14
99.0438 294.1 33
103.053 56.2 6
109.0729 53.4 6
117.0567 113 12
126.0567 63.1 7
130.0677 30.4 3
132.0746 64.2 7
133.1492 58.9 6
146.0838 24 2
155.0458 73.3 8
157.0748 60.3 6
170.071 281.4 32
170.1649 21.2 2
172.0877 1939.2 222
173.1057 81 9
177.0767 12 1
183.091 97 11
186.102 60.8 6
187.1122 44.2 5
191.1286 23.6 2
197.0997 98.2 11
198.066 863.7 99
199.0774 59.4 6
200.082 295.7 33
202.9927 16.5 1
203.1139 14.9 1
207.0928 36 4
209.1265 9 1
211.0863 200.6 23
214.0881 42 4
218.0985 35 4
220.1105 36.2 4
223.1117 56 6
225.1154 39.7 4
226.0823 165.4 19
227.059 19.4 2
228.0889 608.2 69
229.0961 548.3 63
230.1675 19.1 2
231.115 65.8 7
239.0877 264.2 30
240.1119 84.6 9
241.0329 12.5 1
242.0844 27.5 3
243.0883 8689 999
244.0958 411.9 47
245.0778 41.6 4
246.1058 148.3 17
246.9945 11 1
252.0079 16.1 1
252.1094 35 4
254.1331 89 10
255.1209 56.2 6
256.0178 16 1
256.1055 52.6 6
257.1191 129.4 14
269.0807 56.3 6
271.0984 51.8 5
273.1047 48 5
274.0352 9.2 1
274.1182 85.3 9
275.1289 48.6 5
280.086 100.1 11
282.0847 337.6 38
285.1055 29.5 3
299.1126 168.8 19
300.0967 352.3 40
311.1139 20.6 2
317.1259 57 6
329.123 14.2 1
334.1337 135.6 15
353.0845 10 1
359.1386 165.1 18
360.121 900.8 103
377.1476 3145.2 361
//
