ACCESSION: MSBNK-BGC_Munich-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
//