ACCESSION: MSBNK-BGC_Munich-RP010801
RECORD_TITLE: delta7-Dafachronic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.774 min
AC$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$SPLASH: splash10-014i-0001900000-623470621838b61e7786
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  83.0459 40 2
  95.0852 38 2
  112.239 40 2
  113.0563 42 2
  155.1375 38 2
  182.1081 44 2
  189.1586 42 2
  206.9956 54 3
  218.083 36 2
  220.1409 46 2
  224.2707 66 4
  228.0901 48 3
  228.1863 44 2
  230.1679 42 2
  236.9974 36 2
  239.0943 50 3
  244.0077 36 2
  244.1812 40 2
  252.0802 50 3
  269.0952 58 3
  271.2054 50 3
  276.0781 38 2
  277.273 84 5
  302.0001 38 2
  303.2677 44 2
  311.2467 40 2
  315.2668 36 2
  318.1674 40 2
  320.1719 40 2
  325.0374 46 2
  346.0924 40 2
  351.3016 52 3
  358.2581 50 3
  369.3213 172 10
  370.3218 48 3
  372.1225 60 3
  395.2933 76 4
  397.31 1290 81
  398.033 48 3
  398.1622 72 4
  398.3163 240 15
  399.3241 112 7
  400.3192 50 3
  407.3132 60 3
  413.3024 50 3
  413.3188 184 11
  414.3088 112 7
  415.3208 15846 999
  417.2313 42 2
  417.3007 66 4
  417.3274 526 33
//