ACCESSION: MSBNK-BGC_Munich-RP010201
RECORD_TITLE: ascr#17; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.971 min
AC$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$SPLASH: splash10-0ue9-0790000000-61490148e158d95ff076
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  69.0705 138 1
  81.0695 4294 41
  94.0625 150 1
  95.0856 1128 10
  105.0691 140 1
  123.1175 492 4
  123.9899 124 1
  131.1181 114 1
  137.132 2248 21
  138.1354 142 1
  140.9818 106 1
  147.1164 1310 12
  148.1201 116 1
  150.032 122 1
  165.1269 20178 195
  166.1303 1498 14
  173.9935 122 1
  181.0711 124 1
  183.1373 57932 562
  184.1403 5738 55
  201.148 102978 999
  203.1539 1006 9
  204.1555 152 1
  224.1614 140 1
  313.1981 340 3
  331.2101 170 1
//