MassBank Record: RP013103



 Riboflavin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP013103
RECORD_TITLE: Riboflavin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 131

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$EXACT_MASS: 376.1383 CH$SMILES: Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 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 C00255 CH$LINK: PUBCHEM CID:493570 CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N CH$LINK: CHEMSPIDER 431981
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.751 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 377.1457 MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0006-3490000000-084d7258718256ff752c PK$NUM_PEAK: 233 PK$PEAK: m/z int. rel.int. 45.0318 48 1 48.056 42 1 49.1463 90 2 52.1122 64 2 54.1029 56 1 59.0481 338 11 59.0698 96 3 61.0275 1314 42 69.0329 8038 262 70.0029 46 1 71.0123 1098 35 71.0486 1588 51 73.0281 712 23 75.0432 540 17 75.1618 74 2 77.0258 42 1 78.0785 46 1 79.1563 36 1 81.033 1272 41 82.0369 100 3 82.1441 82 2 85.1315 96 3 87.0448 146 4 87.1607 80 2 89.0603 72 2 90.1026 68 2 91.038 146 4 91.0628 36 1 98.0024 104 3 98.0919 40 1 99.0433 1018 33 100.0522 60 1 100.0608 54 1 106.0136 36 1 107.0606 78 2 108.066 54 1 109.0377 60 1 109.9866 48 1 115.1433 58 1 117.0529 172 5 119.1278 36 1 123.1032 38 1 126.1447 42 1 127.0231 36 1 127.0637 48 1 128.0592 48 1 132.9884 46 1 135.1495 58 1 136.0405 50 1 140.0088 66 2 140.0827 64 2 141.0496 52 1 144.0365 42 1 144.0562 50 1 145.0764 402 13 145.1671 50 1 145.9934 68 2 146.0138 64 2 146.0817 76 2 147.0532 76 2 147.0922 44 1 148.0389 48 1 149.0103 46 1 149.9769 50 1 151.0024 66 2 152.1304 42 1 153.1827 50 1 156.0246 114 3 156.0587 50 1 156.1689 76 2 157.062 180 5 157.0878 48 1 157.1701 36 1 158.0573 52 1 158.0657 76 2 159.0925 132 4 159.1438 70 2 159.1733 44 1 160.064 76 2 160.1203 40 1 161.983 42 1 162.1267 84 2 162.9758 40 1 163.1438 48 1 165.996 52 1 169.0129 76 2 170.0702 166 5 171.0033 52 1 171.086 76 2 171.1489 112 3 171.1701 74 2 172.0867 11492 375 172.993 40 1 173.0906 772 25 173.1076 128 4 174.0539 58 1 174.0919 70 2 174.1009 162 5 175.0869 50 1 176.0947 54 1 178.0408 64 2 179.9808 64 2 180.0407 54 1 180.1567 42 1 182.0687 152 4 183.028 66 2 183.0811 52 1 184.0877 146 4 184.1005 56 1 184.1586 36 1 185.1065 76 2 185.1774 62 2 186.1009 194 6 187.0063 84 2 187.0857 44 1 188.1325 66 2 189.0917 52 1 189.1311 58 1 189.1655 62 2 190.0991 530 17 191.0805 68 2 191.104 62 2 191.1252 44 1 193.0739 36 1 193.1126 48 1 194.1508 36 1 195.1293 62 2 196.0948 84 2 196.1109 42 1 197.0797 88 2 197.0953 364 11 198.0658 4002 130 199.0394 40 1 199.0683 448 14 199.0949 66 2 199.1083 40 1 199.1261 50 1 200.0821 3266 106 200.9977 54 1 201.0073 40 1 201.079 74 2 201.0888 98 3 201.0996 92 3 201.1587 42 1 201.9827 42 1 202.0913 50 1 202.1547 62 2 203.1035 50 1 205.0831 44 1 206.0601 68 2 209.0932 84 2 210.1101 86 2 210.9917 58 1 211.1072 36 1 212.0533 44 1 212.0765 42 1 213.0932 36 1 213.1138 62 2 213.976 104 3 214.0964 350 11 215.0804 94 3 215.1025 48 1 216.0768 6518 213 217.0098 152 4 217.025 48 1 217.0792 766 25 218.0935 330 10 219.0892 100 3 219.1166 38 1 221.0884 50 1 223.108 58 1 224.1196 126 4 225.078 116 3 225.1043 98 3 226.06 176 5 226.0815 72 2 226.0998 82 2 227.0612 80 2 228.0638 40 1 228.0921 58 1 228.1133 112 3 229.088 80 2 229.1176 66 2 230.129 44 1 235.1691 36 1 235.9991 40 1 238.047 96 3 240.1197 42 1 241.0129 80 2 241.1165 50 1 242.0653 50 1 243.0877 30556 999 244.0716 318 10 244.0915 3402 111 245.0623 76 2 245.0935 276 9 248.1521 44 1 249.0152 36 1 249.9919 54 1 251.9865 40 1 252.1132 68 2 254.0893 92 3 256.0964 52 1 257.1012 44 1 257.1161 36 1 258.123 54 1 261.1066 46 1 263.1382 48 1 270.05 38 1 270.1197 66 2 271.1197 42 1 274.1156 72 2 280.0993 64 2 285.0693 66 2 285.0982 74 2 286.1024 78 2 297.0991 44 1 300.1097 40 1 315.1048 62 2 316.1308 186 6 316.1614 36 1 318.0276 36 1 318.1334 60 1 323.109 68 2 341.1271 94 3 342.1298 88 2 359.019 36 1 359.1337 130 4 360.1364 134 4 377.1458 166 5 379.0436 80 2 380.0845 38 1 386.9854 40 1 //