ACCESSION: MSBNK-BGC_Munich-RP009613
RECORD_TITLE: dhas#18; LC-ESI-QTOF; MS2; CE: 40; 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 96

CH$NAME: dhas#18
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₃₂O₈
CH$EXACT_MASS: 364.2097
CH$SMILES: CC(C[C@H](O)CCCC[C@@H](O)CC(O)=O)O[C@@H]1OC(C)[C@H](O)CC1O
CH$IUPAC: InChI=1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10?,11?,12-,13-,14-,15?,17-/m1/s1
CH$LINK: INCHIKEY KOPWGKUEIMDQOP-YSEGPLCXSA-N
CH$LINK: PUBCHEM CID:137628431

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.778 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 363.2042
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2024
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$SPLASH: splash10-03ec-5912000000-c6abca01e1d4076e7eda
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.0462 160 999
  99.02 30 187
  109.1027 32 199
  111.0444 96 599
  117.9793 30 187
  129.0931 50 312
  142.028 40 249
  172.0717 44 274
  244.1826 46 287
  363.2053 68 424
//