ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_F638
RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 256141
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$SPLASH: splash10-004i-0049000000-0142f16e35f92c5fbdf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.034 C4H5O+ 1 69.0335 6.88
  71.0121 C3H3O2+ 2 71.0128 -8.82
  75.0447 C3H7O2+ 1 75.0441 7.96
  99.0448 C5H7O2+ 2 99.0441 7.74
  117.0512 H9N2O5+ 2 117.0506 5.01
  118.1239 C6H16NO+ 2 118.1226 10.53
  126.0521 C3H10O5+ 4 126.0523 -1.65
  157.0592 C3H11NO6+ 3 157.0581 6.9
  157.1488 H21N4O5+ 2 157.1506 -11.55
  164.1453 C11H18N+ 2 164.1434 11.87
  170.0736 C12H10O+ 3 170.0726 5.77
  170.1258 C5H18N2O4+ 3 170.1261 -1.64
  172.0858 C10H10N3+ 4 172.0869 -6.73
  173.1117 C4H17N2O5+ 2 173.1132 -8.45
  198.063 C8H10N2O4+ 4 198.0635 -2.58
  199.0878 C12H11N2O+ 3 199.0866 6.1
  200.0869 C4H14N3O6+ 4 200.0877 -4.23
  205.1372 C5H21N2O6+ 3 205.1394 -10.55
  211.0829 C8H11N4O3+ 4 211.0826 1.5
  218.0406 C6H8N3O6+ 4 218.0408 -0.52
  219.1231 C10H19O5+ 4 219.1227 1.71
  228.0941 C9H14N3O4+ 3 228.0979 -16.47
  229.1012 C13H13N2O2+ 2 229.0972 17.81
  237.9884 C11N3O4+ 3 237.9883 0.11
  239.0997 C6H15N4O6+ 4 239.0986 4.51
  241.1518 C7H21N4O5+ 4 241.1506 4.58
  243.0924 C17H11N2+ 5 243.0917 2.81
  244.0949 C12H12N4O2+ 5 244.0955 -2.52
  246.0184 C15H4NO3+ 4 246.0186 -0.77
  252.1161 C17H16O2+ 5 252.1145 6.57
  255.0775 C14H11N2O3+ 4 255.0764 4.25
  257.1162 C14H15N3O2+ 3 257.1159 1.3
  272.1213 C11H18N3O5+ 5 272.1241 -10.18
  273.1185 C10H17N4O5+ 5 273.1193 -2.92
  274.1107 C15H16NO4+ 3 274.1074 12.09
  282.0921 C17H14O4+ 4 282.0887 12.26
  283.0939 C15H13N3O3+ 3 283.0951 -4.38
  286.1066 C14H14N4O3+ 3 286.106 1.87
  291.1135 C15H17NO5+ 2 291.1101 11.49
  299.0973 C11H15N4O6+ 4 299.0986 -4.46
  300.0964 C15H14N3O4+ 2 300.0979 -4.86
  315.9684 C16N2O6+ 1 315.9751 -21.08
  316.1392 C12H20N4O6+ 2 316.1377 4.57
  317.1266 C17H19NO5+ 2 317.1258 2.69
  334.1432 C16H20N3O5+ 1 334.1397 10.48
  337.059 C16H9N4O5+ 1 337.0567 6.65
  360.1251 C17H18N3O6+ 1 360.119 16.86
  361.1274 C17H19N3O6+ 1 361.1268 1.56
  377.1522 C17H21N4O6+ 1 377.1456 17.5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  69.034 413.8 24
  71.0121 117.9 7
  75.0447 312.1 18
  99.0448 270.1 16
  117.0512 62.7 3
  118.1239 44.6 2
  126.0521 38.1 2
  157.0592 108.7 6
  157.1488 18.1 1
  164.1453 27.6 1
  170.0736 118.2 7
  170.1258 27 1
  172.0858 532.5 32
  173.1117 21.2 1
  198.063 299.6 18
  199.0878 53.2 3
  200.0869 228.3 13
  205.1372 26.2 1
  211.0829 196.5 11
  218.0406 18.1 1
  219.1231 42.1 2
  228.0941 34.6 2
  229.1012 467.9 28
  237.9884 25.3 1
  239.0997 44.6 2
  241.1518 40.4 2
  243.0924 7986.4 482
  244.0949 156.9 9
  246.0184 19.2 1
  252.1161 68.3 4
  255.0775 21.1 1
  257.1162 40.3 2
  272.1213 45 2
  273.1185 64.1 3
  274.1107 59.2 3
  282.0921 86.3 5
  283.0939 89.1 5
  286.1066 39.5 2
  291.1135 45 2
  299.0973 132 7
  300.0964 108.3 6
  315.9684 18.2 1
  316.1392 87 5
  317.1266 171 10
  334.1432 117.8 7
  337.059 23.6 1
  360.1251 2281.6 137
  361.1274 44.4 2
  377.1522 16547.6 999
//