MassBank Record: RP010802



 delta7-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //