MassBank Record: RP010202



 ascr#17; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //