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MassBank Record: MSBNK-BGC_Munich-RP009601

dhas#18; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP009601
RECORD_TITLE: dhas#18; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.780 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1535
MS$FOCUSED_ION: PRECURSOR_M/Z 365.217
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$SPLASH: splash10-000i-0090000000-61bc9bec138d52312f82
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.1745 108 1
  129.1378 114 1
  157.121 108 1
  159.9735 90 1
  167.0497 118 1
  172.2028 90 1
  177.0757 92 1
  181.122 1828 20
  196.2194 98 1
  199.1324 8088 90
  200.1352 886 9
  201.1395 252 2
  207.1708 106 1
  217.143 4596 51
  221.0384 112 1
  234.2331 90 1
  235.1537 89108 999
  237.1587 1096 12
  238.1589 92 1
  347.2059 196 2
  365.2187 516 5
//

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