MassBank Record: RP010803



 delta7-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //