MassBank Record: RP010203



 ascr#17; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //