ACCESSION: MSBNK-BGC_Munich-RP009803
RECORD_TITLE: ascr#7; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.926 min
AC$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$SPLASH: splash10-001i-9000000000-3415df82f3b6924695a6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0381 154 9
  53.0596 50 2
  57.0701 250 14
  69.0329 318 18
  75.0433 224 13
  81.0693 13698 800
  83.0485 17086 999
  85.0278 272 15
  85.0646 5248 306
  87.0449 72 4
  95.0482 1310 76
  96.0528 66 3
  97.0654 54 3
  99.0795 106 6
  109.0642 1014 59
  110.0675 68 3
  113.0592 916 53
  114.0625 78 4
  127.0741 340 19
  131.0702 124 7
//