ACCESSION: MSBNK-BGC_Munich-RP010212
RECORD_TITLE: ascr#17; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 102

CH$NAME: ascr#17
CH$NAME: (E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₃₀O₆
CH$EXACT_MASS: 330.2042
CH$SMILES: CC(CCCCCC\C=C\C(O)=O)OC1OC(C)C(O)CC1O
CH$IUPAC: InChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+
CH$LINK: CHEBI 78952
CH$LINK: PUBCHEM CID:86289688
CH$LINK: INCHIKEY NEVPBIQTDNVVMK-CSKARUKUSA-N

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.956 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 329.1994
MS$FOCUSED_ION: PRECURSOR_M/Z 329.197
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$SPLASH: splash10-004i-0009000000-65c9d436710c327a60a1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  81.0303 660 5
  83.0463 5176 43
  111.0452 11260 94
  112.0488 502 4
  129.0583 652 5
  199.1377 338 2
  329.1997 119090 999
//