MassBank Record: RP010702



 delta4-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: RP010702
RECORD_TITLE: delta4-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 107

CH$NAME: delta4-Dafachronic acid CH$NAME: 3-Oxocholest-4-en-26-oic acid CH$NAME: (6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C27H42O3 CH$EXACT_MASS: 414.3134 CH$SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1 CH$LINK: CHEBI 78686 CH$LINK: PUBCHEM CID:22216313 CH$LINK: INCHIKEY PSXQJZDFWDKBIP-NNWQCNCGSA-N CH$LINK: CHEMSPIDER 20045556
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$CHROMATOGRAPHY: RETENTION_TIME 6.662 min AC$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$SPLASH: splash10-014i-1004900000-146f694a871513b27111 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 81.0697 1920 8 83.0488 2786 12 95.0857 742 3 97.0646 33520 146 98.0679 1476 6 105.0705 390 1 107.0848 266 1 109.0646 17594 76 110.0681 1308 5 121.1016 238 1 123.0807 360 1 123.1164 410 1 149.1331 300 1 159.1167 258 1 161.133 410 1 163.1485 416 1 171.1171 298 1 175.1476 344 1 177.1279 404 1 177.1639 334 1 187.1484 382 1 189.1255 282 1 189.1631 460 2 193.1582 446 1 199.1476 324 1 201.1644 456 1 203.1431 514 2 215.143 274 1 215.1791 462 2 217.1586 648 2 219.1741 358 1 223.1671 308 1 227.1794 270 1 229.1596 252 1 231.1751 464 2 233.1882 230 1 241.1946 570 2 243.1761 648 2 253.195 652 2 255.2103 486 2 256.2153 300 1 257.1881 736 3 267.2095 240 1 269.1896 594 2 271.2057 3154 13 271.241 372 1 272.2097 548 2 273.221 394 1 281.2281 504 2 285.219 300 1 287.2371 240 1 289.2529 1794 7 290.256 312 1 295.2429 244 1 297.222 364 1 299.2367 1404 6 300.2398 520 2 301.2523 712 3 313.2512 240 1 315.2681 464 2 339.2695 272 1 351.3047 2996 13 352.3089 894 3 361.2872 680 2 369.315 22392 97 370.3177 5656 24 371.3212 612 2 379.299 9690 42 380.3017 2614 11 397.3102 52548 229 398.3135 14412 62 399.3169 1684 7 415.3206 229090 999 417.3268 9334 40 //