MassBank Record: RP009402



 osas#9; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009402
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0002-0039000000-33d98fe9ee0f0daea9a4 PK$NUM_PEAK: 184 PK$PEAK: m/z int. rel.int. 79.0414 56 1 95.0444 50 1 95.999 52 1 98.0929 44 1 101.0593 92 2 102.0297 56 1 108.021 64 1 113.0586 52 1 114.1466 46 1 115.124 52 1 118.1596 78 1 119.238 52 1 132.0193 54 1 134.0477 44 1 136.0736 216 5 139.0253 100 2 139.1102 54 1 141.0784 48 1 143.1432 44 1 143.1498 46 1 144.2141 92 2 146.0456 66 1 148.0091 56 1 152 64 1 153.046 86 2 153.9631 50 1 153.9873 48 1 155.0678 94 2 158.1101 58 1 159.0066 44 1 159.202 72 1 162.0118 56 1 162.0457 52 1 162.9722 46 1 163.0824 58 1 164.0163 58 1 167.0734 46 1 168.1187 44 1 168.9628 52 1 170.0659 58 1 171.0787 56 1 173.0939 84 1 174.2203 62 1 176.1273 48 1 180.0629 60 1 180.1703 54 1 183.1379 48 1 184.0917 54 1 184.102 50 1 184.9957 128 3 188.0408 54 1 188.114 76 1 188.1482 46 1 190.087 106 2 190.123 204 4 193.0936 56 1 193.105 104 2 195.0422 94 2 196.0615 56 1 197.1461 62 1 200.0029 60 1 200.069 56 1 201.0189 58 1 201.0552 82 1 201.0924 58 1 201.1447 58 1 201.2406 56 1 203.0139 50 1 204.0252 64 1 205.0358 48 1 206.002 60 1 211.1351 46 1 213.074 66 1 213.0882 120 2 213.1732 46 1 213.9701 64 1 214.0218 76 1 215.0779 82 1 217.1143 54 1 218.0809 5436 127 219.0139 44 1 219.0858 584 13 219.1039 64 1 219.1212 44 1 220.1543 50 1 222.2407 48 1 225.0886 52 1 226.0098 50 1 227.051 72 1 227.163 48 1 228.1474 46 1 230.1208 78 1 231.0224 54 1 231.0527 56 1 231.0745 54 1 231.1041 90 2 232.0175 72 1 234.1996 44 1 235.0439 74 1 236.0915 10370 243 237.0277 88 2 237.0959 1356 31 237.2102 80 1 238.0987 60 1 238.1161 52 1 238.1353 68 1 240.0492 52 1 242.1028 44 1 243.1156 48 1 248.1296 82 1 248.1769 64 1 249.0896 62 1 250.1063 292 6 250.1895 44 1 253.9928 98 2 254.0033 92 2 254.1005 182 4 255.9641 50 1 256.0979 44 1 261.0802 68 1 262.0639 62 1 263.216 54 1 266.0981 66 1 273.0597 50 1 273.2276 66 1 275.9718 70 1 276.0592 102 2 277.1272 66 1 283.987 168 3 285.0037 60 1 287.1058 52 1 289.1328 44 1 290.1391 1076 25 291.1399 142 3 292.1959 50 1 292.2732 48 1 294.1119 46 1 298.1607 46 1 299.1568 52 1 300.158 66 1 300.9791 44 1 301.9796 80 1 303.1991 82 1 305.0046 82 1 307.0785 74 1 312.1247 116 2 317.0059 46 1 317.0397 54 1 317.1974 70 1 320.034 74 1 320.0781 46 1 320.1517 128 3 321.0926 44 1 325.251 46 1 327.0392 48 1 330.1348 382 8 331.1399 46 1 336.986 82 1 338.9573 82 1 339.2343 58 1 342.1502 44 1 344.0235 82 1 347.1982 62 1 347.2121 88 2 347.2413 50 1 348.144 42538 999 349.1477 9272 217 350.1179 118 2 350.1502 894 20 350.205 68 1 351.1278 54 1 351.1613 58 1 352.0125 68 1 353.1386 48 1 366.1548 1846 43 367 44 1 367.1578 556 13 368.1656 108 2 378.0545 52 1 390.1864 48 1 456.1243 46 1 466.207 1532 35 467.2134 522 12 468.2136 108 2 //