ACCESSION: MSBNK-BGC_Munich-RP010803
RECORD_TITLE: delta7-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4j-2930000000-56448b50b4c38d2e4470
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0698 36 91
  71.0859 50 126
  83.0491 50 126
  91.0538 42 106
  94.0617 44 111
  95.0854 260 659
  97.0641 138 349
  97.1006 46 116
  99.0814 36 91
  105.0698 40 101
  107.0848 170 431
  109.1008 180 456
  111.1157 44 111
  119.0846 42 106
  133.1007 82 207
  147.1172 140 354
  149.1334 52 131
  155.0829 40 101
  157.1009 170 431
  158.1074 54 136
  159.1168 394 999
  163.1477 88 223
  167.1077 44 111
  171.114 60 152
  172.1189 92 233
  173.1313 200 507
  174.136 48 121
  175.1486 52 131
  177.1284 62 157
  185.1309 46 116
  197.1318 62 157
  199.1483 152 385
  201.1655 122 309
  203.1447 36 91
  204.1517 70 177
  211.1473 42 106
  213.1642 174 441
  219.1751 58 147
  220.1781 78 197
  226.1703 52 131
  237.1864 56 141
  247.2381 36 91
  251.2024 36 91
  254.1624 42 106
  255.2113 42 106
  257.1876 46 116
  313.063 40 101
  358.2852 40 101
  368.1822 40 101
  380.3017 40 101
  397.3147 42 106
  413.3189 108 273
//