MassBank Record: RP010201



 ascr#17; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //