MassBank Record: RP010801



 delta7-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //