MassBank Record: RP009703



 ascr#1; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009703
RECORD_TITLE: ascr#1; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.037 min AC$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$SPLASH: splash10-001i-9000000000-3e32d0cf753325f3d39a PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 83.0492 398 121 83.0849 3272 999 85.0284 64 19 85.0652 136 41 87.0799 110 33 111.0805 76 23 126.116 40 12 260.1717 42 12 //