ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_FB57
RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 137867
MS$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$SPLASH: splash10-05bb-2930000000-c1f3d6358aaa6903edb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
40.0999 H12N2+ 1 40.0995 10.86
41.039 C3H5+ 1 41.0386 9.99
43.0181 C2H3O+ 1 43.0178 6.49
45.034 C2H5O+ 1 45.0335 10.3
49.1597 CH21O+ 1 49.1587 19.98
53.0376 C4H5+ 1 53.0386 -17.95
55.0544 C4H7+ 1 55.0542 2.7
57.0344 C3H5O+ 1 57.0335 16.3
61.0276 H3N3O+ 2 61.0271 8.34
68.0262 C4H4O+ 1 68.0257 7.74
69.0332 C4H5O+ 2 69.0335 -3.63
81.0332 C5H5O+ 2 81.0335 -3.27
85.0663 C5H9O+ 1 85.0648 17.42
99.0404 H7N2O4+ 2 99.04 3.88
101.9839 C2NO4+ 1 101.9822 16.67
103.054 C8H7+ 1 103.0542 -2.51
104.0467 C4H8O3+ 2 104.0468 -0.88
117.0685 C9H9+ 2 117.0699 -11.75
118.0634 C5H10O3+ 3 118.0624 8.15
125.0613 C7H9O2+ 2 125.0597 12.88
128.0466 C6H8O3+ 3 128.0468 -1.5
129.0346 C9H5O+ 2 129.0335 8.32
130.0621 C6H10O3+ 3 130.0624 -3.04
131.0658 CH11N2O5+ 2 131.0662 -3.67
131.1418 C6H17N3+ 3 131.1417 0.54
139.0858 C7H11N2O+ 3 139.0866 -5.51
141.016 C4H3N3O3+ 3 141.0169 -6.05
141.0631 C3H11NO5+ 3 141.0632 -0.87
143.0507 C10H7O+ 3 143.0491 11.17
144.0637 C4H8N4O2+ 4 144.0642 -3.46
145.0726 C4H9N4O2+ 5 145.072 4.18
153.0436 C10H5N2+ 3 153.0447 -7.24
156.0644 C5H8N4O2+ 5 156.0642 1.27
157.0734 C7H11NO3+ 4 157.0733 0.3
158.0779 C4H14O6+ 4 158.0785 -3.91
159.0883 C5H11N4O2+ 5 159.0877 4.13
161.0722 C9H9N2O+ 2 161.0709 7.64
162.0457 C13H6+ 2 162.0464 -4.47
164.075 H12N4O6+ 1 164.0751 -0.68
167.1051 C8H13N3O+ 3 167.1053 -1.18
168.9905 C10HO3+ 2 168.992 -9.1
170.0686 C7H10N2O3+ 5 170.0686 0.25
172.0843 C7H12N2O3+ 5 172.0842 0.15
173.0859 C2H13N4O5+ 4 173.088 -12.36
174.0932 C11H12NO+ 4 174.0913 10.42
183.09 C9H13NO3+ 4 183.089 5.34
185.0701 C11H9N2O+ 3 185.0709 -4.42
186.0902 C10H10N4+ 4 186.09 1.19
187.0871 C11H11N2O+ 3 187.0866 2.82
189.9782 C8NO5+ 1 189.9771 6.05
191.1005 C2H15N4O6+ 2 191.0986 9.77
194.0729 C14H10O+ 4 194.0726 1.53
197.0827 C11H9N4+ 4 197.0822 2.44
198.0636 C8H10N2O4+ 4 198.0635 0.3
199.1112 C14H15O+ 3 199.1117 -2.74
200.0797 C8H12N2O4+ 4 200.0792 2.63
201.0958 C4H15N3O6+ 4 201.0955 1.16
202.124 C13H16NO+ 5 202.1226 6.69
209.0942 C13H11N3+ 4 209.0947 -2.63
211.0797 C5H13N3O6+ 4 211.0799 -1.1
211.1422 C8H21NO5+ 3 211.1414 3.47
212.0805 C9H12N2O4+ 3 212.0792 6.11
213.0927 C14H13O2+ 3 213.091 7.92
214.1106 C13H14N2O+ 3 214.1101 2.42
224.1097 C6H16N4O5+ 5 224.1115 -8.28
225.0752 C11H13O5+ 4 225.0757 -2.5
226.0391 C15H4N3+ 4 226.04 -4.02
228.0867 C10H14NO5+ 3 228.0866 0.26
229.0936 C8H13N4O4+ 4 229.0931 2.07
230.1039 C13H14N2O2+ 3 230.105 -4.64
239.075 C9H11N4O4+ 3 239.0775 -10.5
243.0862 C11H15O6+ 5 243.0863 -0.31
244.9884 C15HO4+ 3 244.9869 5.82
245.0688 C13H11NO4+ 4 245.0683 2.08
245.1136 C10H17N2O5+ 3 245.1132 1.68
246.9925 C14HNO4+ 2 246.99 10.04
258.9816 C10HN3O6+ 1 258.986 -16.97
260.1419 C16H20O3+ 4 260.1407 4.64
268.1033 C12H16N2O5+ 4 268.1054 -7.9
291.9822 C13N4O5+ 3 291.9863 -13.97
300.0841 C14H12N4O4+ 2 300.0853 -4.02
344.0821 C16H14N3O6+ 2 344.0877 -16.3
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
40.0999 12 4
41.039 196.6 66
43.0181 516.1 175
45.034 796.6 270
49.1597 3.1 1
53.0376 187.3 63
55.0544 82.1 27
57.0344 476.4 162
61.0276 284.2 96
68.0262 7.2 2
69.0332 514.4 174
81.0332 56.9 19
85.0663 34.3 11
99.0404 126.1 42
101.9839 10 3
103.054 264.3 89
104.0467 188 63
117.0685 93.2 31
118.0634 148 50
125.0613 22.9 7
128.0466 89.1 30
129.0346 27.9 9
130.0621 113.2 38
131.0658 75.1 25
131.1418 4 1
139.0858 3.2 1
141.016 51 17
141.0631 5 1
143.0507 234.7 79
144.0637 12.2 4
145.0726 372 126
153.0436 118.2 40
156.0644 139.1 47
157.0734 1635.3 556
158.0779 100.7 34
159.0883 97 32
161.0722 4.1 1
162.0457 7.2 2
164.075 21.4 7
167.1051 8 2
168.9905 9.1 3
170.0686 299 101
172.0843 2937.6 999
173.0859 141.8 48
174.0932 46 15
183.09 699.4 237
185.0701 143.6 48
186.0902 172.7 58
187.0871 101.9 34
189.9782 9.8 3
191.1005 58 19
194.0729 4 1
197.0827 115 39
198.0636 2224.7 756
199.1112 48.1 16
200.0797 501.4 170
201.0958 9.3 3
202.124 9.2 3
209.0942 115.5 39
211.0797 73 24
211.1422 22.2 7
212.0805 192 65
213.0927 68.2 23
214.1106 61.8 21
224.1097 46.9 15
225.0752 122 41
226.0391 8.1 2
228.0867 1057 359
229.0936 735 249
230.1039 58.9 20
239.075 100 34
243.0862 704.2 239
244.9884 29 9
245.0688 7.1 2
245.1136 5 1
246.9925 4 1
258.9816 14.2 4
260.1419 67.1 22
268.1033 13.2 4
291.9822 14.1 4
300.0841 41.3 14
344.0821 5 1
//
