ACCESSION: MSBNK-BGC_Munich-RP009301
RECORD_TITLE: tsas#9; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-0udi-0009000000-77d50069301180e3fabb
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  220.0968 4126 20
  238.1074 11376 55
  239.1116 1034 5
  292.1549 222 1
  350.1599 205844 999
  351.1635 51794 251
  352.1662 5544 26
  353.1665 322 1
  468.2228 5082 24
  470.2299 384 1
//