MassBank Record: RP009601



 dhas#18; 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: RP009601
RECORD_TITLE: dhas#18; 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 96

CH$NAME: dhas#18 CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C17H32O8 CH$EXACT_MASS: 364.2097 CH$SMILES: CC(C[C@H](O)CCCC[C@@H](O)CC(O)=O)O[C@@H]1OC(C)[C@H](O)CC1O CH$IUPAC: InChI=1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10?,11?,12-,13-,14-,15?,17-/m1/s1 CH$LINK: INCHIKEY KOPWGKUEIMDQOP-YSEGPLCXSA-N
AC$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 2.780 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.1535 MS$FOCUSED_ION: PRECURSOR_M/Z 365.217 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: splash10-000i-0090000000-61bc9bec138d52312f82 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 63.1745 108 1 129.1378 114 1 157.121 108 1 159.9735 90 1 167.0497 118 1 172.2028 90 1 177.0757 92 1 181.122 1828 20 196.2194 98 1 199.1324 8088 90 200.1352 886 9 201.1395 252 2 207.1708 106 1 217.143 4596 51 221.0384 112 1 234.2331 90 1 235.1537 89108 999 237.1587 1096 12 238.1589 92 1 347.2059 196 2 365.2187 516 5 //