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MassBank Record: MSBNK-BGC_Munich-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)

ACCESSION: MSBNK-BGC_Munich-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$LINK: INCHIKEY KOPWGKUEIMDQOP-YSEGPLCXSA-N
CH$LINK: PUBCHEM CID:137628431

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
//

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