ACCESSION: MSBNK-RIKEN_NPDepo-CB000391
RECORD_TITLE: Ergosta-4,22-dien-3-one; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Ergosta-4,22-dien-3-one
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₈H₄₄O
CH$EXACT_MASS: 396.6623
CH$SMILES: CC(C)C(C)/C=C/C(C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19?,20?,23?,24?,25?,26?,27-,28+/m0/s1
CH$LINK: CAS 4030-92-6
CH$LINK: CHEMSPIDER 20121946
CH$LINK: INCHIKEY OWYXOXZSAKVGHJ-LLOVBHQPSA-N

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009100000-cff2d573f6bf56affa84
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  109.2000 5180.3682 22
  124.6000 10040.7158 44
  124.7000 5700.4063 24
  124.9000 5800.4141 25
  125.0000 10640.7588 47
  125.1000 8580.6133 37
  125.2000 6580.4697 28
  125.3000 6200.4434 27
  125.5000 6160.4404 26
  396.5000 5220.3730 22
  396.6000 29322.0957 131
  396.7000 111527.9688 503
  396.8000 170792.1719 771
  396.9000 209575.0000 946
  397.0000 208254.8594 940
  397.1000 211215.0781 954
  397.2000 208274.8750 940
  397.3000 221135.8125 999
  397.4000 194453.8906 878
  397.5000 165651.8438 748
  397.6000 122308.7266 552
  397.7000 72645.1953 327
  397.8000 68924.9219 310
  397.9000 62444.4531 281
  398.0000 58104.1563 261
  398.1000 76585.4844 345
  398.2000 71345.0859 321
  398.3000 72365.1797 326
  398.4000 56284.0078 253
  398.5000 52643.7578 237
  398.6000 41482.9609 186
  398.7000 11340.8115 50
  398.8000 15921.1387 70
  398.9000 12080.8633 53
  399.0000 10080.7197 44
  399.1000 8020.5737 35
  399.2000 9180.6553 40
  399.3000 8700.6230 38
  399.4000 10260.7334 45
  399.5000 10480.7480 46
  399.6000 5540.3955 24
  437.7000 9360.6689 41
  437.8000 21581.5469 96
  437.9000 24341.7422 109
  438.0000 25661.8340 115
  438.1000 28782.0547 129
  438.2000 31742.2715 142
  438.3000 28222.0176 126
  438.4000 33362.3828 149
  438.5000 17461.2461 77
  438.6000 9200.6563 40
  438.7000 6880.4912 30
  438.8000 7820.5591 34
  438.9000 9640.6885 42
  439.0000 11100.7949 49
  439.1000 12380.8857 54
  439.2000 7540.5386 33
  439.3000 10140.7236 44
  439.4000 10600.7549 46
  439.5000 7100.5068 31
  792.9000 10480.7510 46
  793.0000 13140.9385 58
  793.1000 10580.7568 46
  793.2000 18201.3027 81
  793.3000 17481.2500 78
  793.4000 17041.2168 76
  793.5000 14701.0508 65
  793.6000 11980.8564 53
  793.7000 8320.5957 36
  793.8000 7260.5190 31
  793.9000 6380.4556 27
  794.1000 6160.4404 26
  794.2000 7480.5342 32
  794.3000 6920.4941 30
  794.4000 11540.8242 51
  794.5000 8540.6113 37
  794.6000 9600.6865 42
  795.4000 5160.3682 22
//