ACCESSION: MSBNK-BGC_Munich-RP010802
RECORD_TITLE: delta7-Dafachronic acid; 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 108

CH$NAME: delta7-Dafachronic acid
CH$NAME: Delta(7)-dafachronic acid
CH$NAME: (6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₇H₄₂O₃
CH$EXACT_MASS: 414.3134
CH$SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18?,19+,22-,23+,24+,26+,27-/m1/s1
CH$LINK: CHEBI 78699
CH$LINK: PUBCHEM CID:86289629
CH$LINK: INCHIKEY SQTAVUCHOVVOFD-GAMFLDECSA-N
CH$LINK: CHEMSPIDER 31150586

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$CHROMATOGRAPHY: RETENTION_TIME 6.774 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$FOCUSED_ION: PRECURSOR_M/Z 415.3207
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$SPLASH: splash10-00kb-0139500000-bc3b29d7cc0f2e44aa61
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  69.0699 42 11
  95.0862 60 15
  99.0803 80 20
  123.1163 40 10
  135.116 50 13
  139.017 74 19
  147.1177 54 14
  149.1328 52 13
  150.0411 120 31
  159.1162 158 41
  161.1295 124 32
  164.155 36 9
  171.1127 40 10
  177.1262 42 11
  179.1441 50 13
  183.1155 92 24
  185.1331 92 24
  190.1733 66 17
  191.142 68 17
  198.0219 50 13
  199.1479 38 9
  201.0535 38 9
  202.1657 38 9
  203.1409 100 26
  205.1308 40 10
  213.1621 196 51
  219.1732 126 33
  220.121 40 10
  223.1685 72 18
  227.1795 144 37
  229.1464 58 15
  229.1552 60 15
  229.1956 48 12
  231.1742 98 25
  235.1683 98 25
  235.2075 36 9
  237.1588 70 18
  237.1846 142 37
  241.1938 74 19
  247.125 68 17
  248.0692 36 9
  249.1852 82 21
  253.194 56 14
  255.2095 78 20
  256.217 50 13
  262.2863 58 15
  271.2042 90 23
  272.2081 38 9
  274.1892 40 10
  275.1997 72 18
  277.2166 80 20
  280.2121 46 12
  283.1824 48 12
  283.2005 40 10
  287.238 42 11
  288.2144 42 11
  289.2185 94 24
  295.017 48 12
  296.0937 38 9
  298.2255 50 13
  303.2385 96 25
  311.2745 54 14
  313.1517 40 10
  314.9965 42 11
  315.1881 50 13
  315.2288 162 42
  315.2657 64 16
  317.2455 56 14
  329.2378 54 14
  331.27 46 12
  332.2709 48 12
  333.191 48 12
  335.0204 42 11
  337.255 38 9
  341.0609 38 9
  345.2741 66 17
  351.3028 104 27
  354.0403 40 10
  355.2187 54 14
  355.9891 76 19
  357.2766 56 14
  358.2964 102 26
  361.2874 74 19
  362.2979 44 11
  363.2915 54 14
  366.2652 38 9
  369.3125 304 79
  379.1414 40 10
  379.2983 194 50
  380.3122 96 25
  381.3075 42 11
  385.1523 38 9
  394.2582 40 10
  397.3097 3236 847
  398.3149 788 206
  400.2936 58 15
  413.2803 94 24
  414.0597 76 19
  414.2867 42 11
  414.3201 40 10
  415.3207 3814 999
  417.3265 90 23
//