ACCESSION: MSBNK-BGC_Munich-RP009602
RECORD_TITLE: dhas#18; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.780 min
AC$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$SPLASH: splash10-000t-0930000000-1be9df712bcc7f8faa4e
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  55.0539 84 2
  61.0391 64 1
  65.1321 36 1
  66.1045 48 1
  66.1406 86 2
  69.0699 128 3
  71.0491 166 5
  74.9955 110 3
  78.235 72 2
  81.0693 334 10
  82.073 42 1
  83.0485 72 2
  85.0642 300 9
  92.0376 40 1
  93.0699 60 1
  94.1571 42 1
  99.991 48 1
  100.0237 46 1
  100.182 80 2
  101.9972 68 2
  107.0703 98 3
  109.0168 50 1
  111.0451 58 1
  112.1122 54 1
  112.1459 58 1
  113.0965 112 3
  117.1022 42 1
  119.9932 52 1
  120.2452 40 1
  121.1008 278 8
  125.107 46 1
  126.0476 72 2
  126.0625 44 1
  127.0801 52 1
  128.0618 44 1
  128.1206 36 1
  128.9921 64 1
  129.0547 156 4
  129.0785 40 1
  133.9954 50 1
  135.0755 40 1
  138.9996 56 1
  139.111 930 29
  139.999 38 1
  140.1154 246 7
  141.0902 46 1
  143.0699 402 12
  143.0931 44 1
  144.1935 90 2
  145.0982 72 2
  146.0728 42 1
  148.0317 54 1
  150.199 36 1
  151.0605 60 1
  151.9973 70 2
  152.1531 36 1
  153.1278 102 3
  153.1686 78 2
  153.1907 56 1
  154.0021 56 1
  154.0223 42 1
  155.0088 50 1
  156.9625 36 1
  157.0575 68 2
  157.0857 396 12
  157.1232 362 11
  157.1707 102 3
  158.0885 128 3
  159.2105 38 1
  159.9634 62 1
  159.9839 44 1
  161.0147 70 2
  162.0253 64 1
  163.111 970 30
  164.2349 60 1
  165.09 128 3
  166.0941 68 2
  167.9999 46 1
  173.1168 160 4
  173.2001 38 1
  173.9819 40 1
  175.1707 76 2
  175.213 54 1
  178.0368 46 1
  178.0792 38 1
  181.1216 17302 540
  182.0891 78 2
  182.1259 1156 36
  183.1111 56 1
  183.1271 92 2
  183.2308 50 1
  185.0661 44 1
  187.0321 56 1
  189.0731 48 1
  189.0954 56 1
  190.1235 50 1
  190.1631 66 2
  192.0137 48 1
  192.0452 82 2
  195.997 50 1
  197.009 48 1
  198.1624 46 1
  199.1324 31972 999
  200.1359 3732 116
  201.1366 244 7
  202.1342 62 1
  204.9732 50 1
  205.1313 60 1
  212.0592 40 1
  214.0905 50 1
  215.9676 42 1
  217.143 5812 181
  218.0808 42 1
  218.1298 46 1
  219.1429 86 2
  222.2287 44 1
  231.2034 42 1
  233.0769 64 1
  235.1533 13974 436
  237.1578 322 10
  237.1696 54 1
  252.1802 38 1
  286.1771 42 1
  311.1804 36 1
  311.1932 64 1
  369.1661 36 1
//