ACCESSION: MSBNK-BGC_Munich-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
//