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MassBank Record: MSBNK-BGC_Munich-RP009702

ascr#1; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP009702
RECORD_TITLE: ascr#1; 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 97

CH$NAME: ascr#1
CH$NAME: daumone
CH$NAME: (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C13H24O6
CH$EXACT_MASS: 276.1573
CH$SMILES: C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
CH$IUPAC: InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11-,13-/m1/s1
CH$LINK: CHEBI 78786
CH$LINK: PUBCHEM CID:11471380
CH$LINK: INCHIKEY KBTQMAFDKPKMEJ-UYNYGYNWSA-N
CH$LINK: CHEMSPIDER 9646210

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$CHROMATOGRAPHY: RETENTION_TIME 3.037 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1646
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$SPLASH: splash10-003r-9600000000-90f23bb98c99dcbf1317
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0178 82 35
  67.0537 42 18
  69.034 62 27
  69.0695 382 166
  83.0854 2286 999
  85.0652 96 41
  97.0641 82 35
  98.0687 40 17
  111.08 738 322
  115.0744 36 15
  129.0904 1172 512
  147.0772 76 33
  147.101 90 39
  221.1163 44 19
//

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