ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 431981
CH$LINK: COMPTOX DTXSID8021777

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
//