ACCESSION: MSBNK-BGC_Munich-RP009312
RECORD_TITLE: tsas#9; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.401 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 466.2051
MS$FOCUSED_ION: PRECURSOR_M/Z 466.2083
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$SPLASH: splash10-014j-0070900000-e01b3ba85079df33cf2e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  98.0238 330 15
  99.0444 104 4
  109.0373 36 1
  214.1348 38 1
  218.0878 776 35
  219.0885 86 3
  223.0626 42 1
  236.098 44 2
  247.1238 16672 764
  248.1276 1524 69
  249.1281 96 4
  257.1415 44 2
  264.0822 34 1
  343.0313 28 1
  345.9902 38 1
  385.073 36 1
  404.0598 32 1
  410.1607 32 1
  416.0951 38 1
  466.2053 21788 999
//