MassBank Record: RP009701



 ascr#1; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009701
RECORD_TITLE: ascr#1; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.037 min AC$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$SPLASH: splash10-0002-0900000000-051f2578109ec9239e71 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 67.9899 42 13 69.0701 78 24 83.0485 40 12 93.0452 38 12 100.0476 40 12 111.0796 202 64 111.0874 74 23 113.0563 88 28 123.0804 40 12 129.0909 1290 412 147.101 3124 999 197.115 112 35 225.147 52 16 239.0878 38 12 241.1138 72 23 243.1239 94 30 246.0486 44 14 261.1587 76 24 279.118 76 24 //