MassBank Record: RP009801



 ascr#7; 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: RP009801
RECORD_TITLE: ascr#7; 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 98

CH$NAME: ascr#7 CH$NAME: (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C13H22O6 CH$EXACT_MASS: 274.1416 CH$SMILES: C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O CH$IUPAC: InChI=1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1 CH$LINK: CHEBI 78830 CH$LINK: PUBCHEM CID:86289656 CH$LINK: INCHIKEY GGHOMCWJOMBZEK-LHYQPRBASA-N CH$LINK: CHEMSPIDER 31150600
AC$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 2.926 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 275.1487 MS$FOCUSED_ION: PRECURSOR_M/Z 275.1489 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: splash10-057i-1940000000-b77a30e7b4c8f9bb92c8 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 65.0381 82 10 68.0574 50 6 80.0588 42 5 81.0691 1080 137 83.0487 564 71 83.0861 72 9 85.0644 2502 319 88.0749 40 5 95.0487 682 87 96.053 70 8 99.0221 38 4 103.0761 68 8 109.0647 966 123 113.0594 5020 640 114.0632 424 54 114.1605 40 5 118.026 46 5 123.0775 72 9 127.0751 7830 999 128.0783 708 90 131.0702 6214 792 145.0855 4536 578 147.1481 56 7 147.1744 40 5 153.0343 60 7 162.0178 44 5 163.0752 38 4 165.014 58 7 172.1314 64 8 192.0135 46 5 205.1431 42 5 211.0879 60 7 223.1313 78 9 226.0501 38 4 239.1263 74 9 239.1402 50 6 243.1242 92 11 243.989 46 5 257.138 7204 919 258.1405 964 122 261.0967 36 4 275.1487 3508 447 //