ACCESSION: MSBNK-BGC_Munich-RP010203
RECORD_TITLE: ascr#17; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.971 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.1325
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2115
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$SPLASH: splash10-00lr-9000000000-8c681870bb16f1041114
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0381 190 2
  55.0175 384 4
  55.0538 2190 26
  65.038 810 9
  67.0537 42516 516
  69.0694 12084 146
  73.028 2016 24
  77.0385 128 1
  79.0536 2952 35
  80.0575 170 2
  81.0694 82294 999
  83.0487 4514 54
  83.0853 672 8
  85.0642 2474 30
  91.055 950 11
  93.0696 778 9
  94.0737 100 1
  95.0852 33148 402
  97.0651 174 2
  99.0437 280 3
  101.0596 88 1
  105.0694 600 7
  106.0731 102 1
  107.0859 364 4
  109.0654 440 5
  109.1015 524 6
  111.0801 174 2
  113.0597 696 8
  121.1005 328 3
  122.1049 106 1
  123.1171 534 6
  131.07 154 1
  137.1319 1756 21
  144.0942 86 1
  147.1167 552 6
  148.1207 144 1
  165.1275 1844 22
  166.13 276 3
  183.1379 2640 32
  184.1407 356 4
  201.1482 1780 21
//