ACCESSION: MSBNK-BGC_Munich-RP009303
RECORD_TITLE: tsas#9; 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 93

CH$NAME: tsas#9
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₃₃NO₉
CH$EXACT_MASS: 467.2155
CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NCCC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C23H33NO9/c1-14(3-9-21(28)29)31-23-18(26)13-19(15(2)32-23)33-22(30)10-8-20(27)24-12-11-16-4-6-17(25)7-5-16/h4-7,14-15,18-19,23,25-26H,3,8-13H2,1-2H3,(H,24,27)(H,28,29)/t14?,15?,18?,19-,23-/m1/s1
CH$LINK: INCHIKEY VQYVTRPNVGUOGV-WLAKMJJWSA-N
CH$LINK: PUBCHEM CID:137628558

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$CHROMATOGRAPHY: RETENTION_TIME 3.376 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 350.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 468.2228
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$SPLASH: splash10-00di-0390000000-4cf5c3409b4ceb7bfb83
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  53.0389 84 1
  57.0324 72 1
  59.0473 186 3
  59.1673 66 1
  65.0386 118 2
  67.0536 1386 24
  68.0578 164 2
  69.0335 94 1
  71.0484 98 1
  75.1621 70 1
  77.0381 130 2
  82.0038 66 1
  83.0486 2102 36
  85.0646 832 14
  87.9902 58 1
  91.0539 110 1
  93.0692 490 8
  94.0742 64 1
  95.0485 938 16
  96.0529 128 2
  100.0388 1058 18
  100.998 64 1
  101.0226 612 10
  101.0592 898 15
  102.0756 68 1
  111.2553 58 1
  113.0601 912 15
  116.0092 64 1
  118.0654 104 1
  119.0713 66 1
  120.1719 60 1
  121.0648 18380 320
  122.0686 1484 25
  125.1056 64 1
  126.053 58 1
  134.0008 76 1
  138.033 58 1
  138.0903 252 4
  138.0982 142 2
  139.0979 68 1
  145.0446 72 1
  151.9602 76 1
  156.04 88 1
  164.2491 66 1
  165.1844 76 1
  167.2068 62 1
  169.208 74 1
  173.0961 64 1
  175.1112 632 11
  176.1859 62 1
  177.1094 70 1
  178.2372 80 1
  179.1629 80 1
  182.0339 84 1
  182.2611 72 1
  183.1798 100 1
  184.2253 86 1
  186.9969 66 1
  190.1603 62 1
  190.1688 64 1
  191.0999 60 1
  195.061 60 1
  195.0783 64 1
  195.974 126 2
  196.2081 82 1
  199.9932 78 1
  204.1701 62 1
  204.2244 58 1
  205.0846 64 1
  210.1983 58 1
  217.1297 62 1
  218.1061 62 1
  220.0965 57332 999
  221.1006 6406 111
  222.1032 434 7
  232.0977 200 3
  233.0159 72 1
  238.1072 11892 207
  239.1099 1774 30
  240.1141 188 3
  244.2123 72 1
  250.1072 70 1
  274.1426 244 4
  275.1522 98 1
  292.1544 308 5
  350.1618 330 5
  351.1603 94 1
  382.0049 62 1
//