ACCESSION: MSBNK-BGC_Munich-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$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
CH$LINK: PUBCHEM CID:134160316

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
//