MassBank Record: RP009603



 dhas#18; 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: RP009603
RECORD_TITLE: dhas#18; 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 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 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 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: splash10-008a-9600000000-7abc9026562f2697c46a PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 55.0174 152 47 57.091 38 11 61.0286 164 51 67.0539 1120 349 68.058 40 12 69.0328 474 148 71.0488 2408 752 73.0653 164 51 78.046 48 14 79.0537 3198 999 81.0696 3130 977 83.0486 1354 422 84.0522 44 13 85.0648 1252 391 85.0766 64 19 87.0075 36 11 88.1247 48 14 91.0539 308 96 93.0696 2716 848 95.0856 1630 509 96.0539 146 45 97.029 52 16 97.0652 726 226 97.1013 276 86 99.0795 192 59 100.0241 40 12 101.0591 42 13 105.0444 72 22 105.0699 114 35 109.0655 78 24 111.0447 214 66 111.1163 144 44 113.0563 46 14 113.0971 220 68 114.0051 62 19 115.0759 38 11 121.1005 2100 656 122.1041 284 88 125.0602 116 36 125.9797 44 13 135.116 400 124 137.0952 84 26 139.0746 306 95 139.1117 2296 717 140.1147 184 57 143.069 130 40 145.1012 314 98 147.0499 64 19 153.1275 108 33 157.1217 502 156 163.1118 1002 313 173.1177 62 19 174.0098 62 19 180.1568 70 21 181.1224 2476 773 182.0903 50 15 199.1321 2910 909 200.1363 196 61 201.0751 50 15 217.1441 452 141 235.1549 1118 349 //