ACCESSION: MSBNK-BGC_Munich-RP010202
RECORD_TITLE: ascr#17; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.971 min
AC$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$SPLASH: splash10-001i-8900000000-06d9fb3c51a73d1cf647
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  53.1903 44 1
  57.0333 88 2
  57.0695 64 1
  64.9873 50 1
  67.9895 44 1
  69.0329 76 1
  69.0693 1504 34
  73.0284 96 2
  73.0646 334 7
  79.0541 260 5
  81.0694 43626 999
  85.064 682 15
  91.1684 48 1
  94.0739 56 1
  95.0852 11372 260
  96.0298 58 1
  96.0891 640 14
  97.0645 124 2
  97.1016 194 4
  98.0076 60 1
  98.0209 116 2
  98.0735 82 1
  101.0595 90 2
  105.0691 532 12
  105.2205 62 1
  106.0492 46 1
  106.0731 194 4
  107.0849 306 7
  108.0645 92 2
  109.0645 264 6
  109.1007 336 7
  111.0803 96 2
  113.0592 204 4
  119.0856 140 3
  122.1042 122 2
  123.0796 100 2
  123.1164 1648 37
  124.1204 208 4
  127.0746 106 2
  128.0951 88 2
  132.0163 72 1
  133.0131 48 1
  133.1656 72 1
  137.1313 11320 259
  138.0402 68 1
  138.1355 1228 28
  139.1369 90 2
  141.0875 62 1
  143.0306 48 1
  147.1164 3714 85
  148.0622 50 1
  148.1193 224 5
  152.0145 78 1
  155.1433 214 4
  165.1267 20338 465
  166.1299 2530 57
  167.1307 82 1
  168.078 54 1
  169.1534 58 1
  183.1369 18670 427
  184.1403 2072 47
  201.1475 3668 83
  295.1923 68 1
  313.1979 54 1
  314.2038 60 1
//