ACCESSION: MSBNK-BGC_Munich-RP009302
RECORD_TITLE: tsas#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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.376 min
AC$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$SPLASH: splash10-0uki-0094000000-52e6c831191d230629aa
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  81.0653 112 1
  82.1923 136 1
  83.0476 90 1
  85.0133 78 1
  85.0639 102 1
  95.0485 468 6
  101.0596 278 3
  113.06 548 7
  115.0181 86 1
  120.2459 98 1
  121.066 662 8
  121.195 92 1
  122.2248 82 1
  126.0302 104 1
  128.0939 100 1
  136.0857 78 1
  140.0909 94 1
  147.1177 130 1
  148.2115 86 1
  150.0665 86 1
  153.0005 78 1
  153.0089 100 1
  153.9783 104 1
  154.1864 82 1
  157.0863 78 1
  164.1561 104 1
  166.1208 78 1
  171.0427 124 1
  171.073 150 1
  172.009 108 1
  175.1109 182 2
  177.2422 110 1
  179.0264 106 1
  182.0855 92 1
  187.0622 84 1
  190.0452 78 1
  192.0606 92 1
  192.1347 128 1
  192.27 100 1
  193.1844 78 1
  194.1934 80 1
  195.993 124 1
  196.2337 84 1
  198.9913 114 1
  201.0409 84 1
  203.9988 128 1
  204.0244 84 1
  204.0915 94 1
  206.1333 94 1
  211.0122 120 1
  213.9995 108 1
  215.1272 88 1
  220.0964 61524 804
  221.1 6816 89
  222.0244 82 1
  222.1031 436 5
  229.0305 106 1
  237.1172 90 1
  238.107 76356 999
  239.1104 10462 136
  240.1141 920 12
  241.119 96 1
  241.2242 106 1
  250.1063 256 3
  250.1451 78 1
  274.1425 262 3
  276.182 82 1
  281.2146 108 1
  286.1677 94 1
  292.154 5606 73
  293.1586 778 10
  294.1625 94 1
  307.9934 80 1
  314.138 128 1
  319.1151 98 1
  332.1408 108 1
  332.1527 92 1
  338.0835 112 1
  340.2025 82 1
  350.1596 72822 952
  351.1631 15908 208
  352.1658 1882 24
  353.1717 116 1
//