MassBank Record: RP009401



 osas#9; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009401
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 10; 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 94

CH$NAME: osas#9 CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C23H33NO10 CH$EXACT_MASS: 483.2104 CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NC[C@H](O)C1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C23H33NO10/c1-13(3-9-21(29)30)32-23-17(26)11-19(14(2)33-23)34-22(31)10-8-20(28)24-12-18(27)15-4-6-16(25)7-5-15/h4-7,13-14,17-19,23,25-27H,3,8-12H2,1-2H3,(H,24,28)(H,29,30)/t13?,14?,17?,18-,19+,23+/m0/s1 CH$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
AC$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 10 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 3.105 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0753 MS$FOCUSED_ION: PRECURSOR_M/Z 484.2177 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: splash10-014j-0009300000-9420967461d3e8024279 PK$NUM_PEAK: 223 PK$PEAK: m/z int. rel.int. 105.9899 38 1 113.2138 42 1 116.1252 56 1 117.1363 40 1 126.1457 68 2 127.0825 38 1 132.077 36 1 134.0655 64 2 137.1901 68 2 139.2047 52 1 142.0494 52 1 143.0893 40 1 143.166 46 1 144.0812 48 1 151.2411 44 1 153.0264 42 1 153.9741 44 1 163.0981 40 1 164.0316 102 3 166.251 48 1 168.0806 68 2 168.1267 98 3 169.0422 38 1 172.0356 36 1 173.2173 42 1 175.1747 96 3 175.9889 40 1 177.091 36 1 177.9626 40 1 178.0228 74 2 178.1573 44 1 185.0434 56 1 185.1651 52 1 186.1039 36 1 186.1353 38 1 187.9774 52 1 188.2343 42 1 196.1075 36 1 196.1461 94 3 196.9883 40 1 198.0308 64 2 198.0481 44 1 200.018 62 2 200.0645 62 2 201.0328 64 2 207.2025 42 1 208.0287 46 1 211.0923 90 3 213.078 58 1 213.9876 38 1 214.0521 40 1 214.1447 40 1 214.9989 36 1 216.9634 42 1 217.2628 80 2 217.9509 66 2 218.0813 254 8 221.1346 42 1 222.012 44 1 222.1395 42 1 224.9906 84 2 225.1318 58 1 225.1762 48 1 225.2222 72 2 228.1359 42 1 229.1259 44 1 234.0381 36 1 234.1869 38 1 234.2262 100 3 235.1152 76 2 235.2407 48 1 236.0928 230 7 236.127 84 2 239.2476 52 1 240.022 36 1 241.1124 46 1 242.9946 44 1 243.1051 40 1 244.1865 38 1 245.9515 40 1 247.1546 42 1 248.0963 60 2 250.0529 42 1 250.9657 42 1 251.0099 98 3 251.057 50 1 251.1533 62 2 252.1327 110 3 254.1009 50 1 256.9776 78 2 258.1605 62 2 258.9925 90 3 259.993 102 3 260.1093 56 1 260.1914 38 1 262.0886 54 1 264.0875 102 3 264.1469 56 1 265.9635 36 1 268.0022 46 1 272.0909 58 1 272.9822 68 2 274.1314 46 1 275.1552 44 1 276.1402 52 1 280.0031 64 2 282.9854 46 1 284.083 42 1 287.0045 46 1 287.1033 52 1 287.1188 40 1 288.046 44 1 288.1316 84 2 288.1638 66 2 288.9555 60 2 289.0457 82 2 290.0515 36 1 290.1372 54 1 292.1079 36 1 295.1037 50 1 295.1798 38 1 297.179 78 2 298.0613 44 1 298.0958 56 1 300.0952 98 3 301.1068 46 1 301.1788 40 1 302.1236 114 3 303.2265 82 2 304.1941 56 1 306.0252 42 1 306.0791 74 2 308.0303 50 1 308.0532 62 2 308.1671 96 3 309.0088 52 1 310.2146 46 1 311.2509 66 2 311.9521 52 1 313.0905 38 1 314.1593 52 1 316.2072 70 2 317.1917 42 1 318.1003 48 1 321.0534 38 1 322.0462 44 1 322.1701 74 2 323.0142 48 1 323.1875 44 1 324.1466 42 1 324.9698 40 1 325.984 68 2 326.0394 46 1 327.9975 36 1 331.1327 36 1 333.0219 64 2 334.1597 40 1 336.1122 44 1 337.2001 68 2 338.1483 44 1 339.1335 44 1 344.0803 46 1 345.1426 44 1 345.9912 40 1 348.1437 29172 999 349.1483 5144 176 350.068 70 2 350.1212 38 1 350.1521 632 21 351.1527 114 3 352.1241 104 3 352.1491 58 1 355.0283 48 1 360.2008 36 1 361.0862 44 1 362.1952 46 1 364.0678 40 1 365.0777 72 2 366.1549 16634 569 367.1588 3850 131 368.0122 38 1 368.0424 36 1 368.1136 46 1 368.1594 444 15 369.0249 60 2 369.1665 108 3 369.2234 40 1 372.1305 46 1 376.1872 40 1 380.2574 42 1 383.0001 58 1 383.1921 70 2 384.2171 58 1 386.2218 46 1 388.0685 44 1 394.0407 44 1 398.9869 36 1 404.1256 38 1 408.1141 60 2 408.1585 48 1 422.0025 52 1 428.9751 56 1 432.0814 54 1 444.995 40 1 447.9556 38 1 453.1204 40 1 453.9623 56 1 453.9801 40 1 455.1711 40 1 459.178 36 1 461.1967 44 1 462.0707 46 1 463.0523 60 2 465.0338 76 2 466.2072 14388 492 467.2118 4524 154 468.0057 36 1 468.2154 534 18 469.2225 124 4 470.1986 60 2 470.9948 42 1 480.1968 40 1 484.2176 1060 36 //