ACCESSION: MSBNK-RIKEN_NPDepo-NGA03388
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: turkesterone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₈
CH$EXACT_MASS: 496.6469
CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3[C@H](O)C[C@]12C
CH$IUPAC: InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14?,17?,18?,19-,20?,21+,22?,24+,25-,26-,27-/m1/s1
CH$LINK: CAS 41451-87-0
CH$LINK: CHEMSPIDER 142647
CH$LINK: INCHIKEY WSBAGDDNVWTLOM-ULTQMYNUSA-N
CH$LINK: PUBCHEM CID:51361782

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ot-0001900000-27ab3524698a808b56f8
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  326.8 2.17 2
  326.9 3.98 3
  327.0 6.38 6
  327.1 8.31 8
  327.2 8.22 8
  327.3 5.79 5
  327.4 2.57 2
  345.0 2.36 2
  345.1 4.04 4
  345.2 6.88 6
  345.3 8.92 8
  345.4 7.88 7
  345.5 4.29 4
  362.8 2.12 2
  362.9 4.21 4
  363.0 6.23 6
  363.1 7.23 7
  363.2 7.24 7
  363.3 6.74 6
  363.4 5.8 5
  363.5 4.28 4
  386.2 1.32 1
  386.3 2.99 2
  386.4 4.99 4
  386.5 6.13 6
  386.6 5.85 5
  386.7 5.27 5
  386.8 6.29 6
  386.9 9.99 9
  387.0 15.7 15
  387.1 21.04 21
  387.2 22.97 22
  387.3 19.92 19
  387.4 13.33 13
  387.5 6.47 6
  387.6 2.02 2
  424.7 2.56 2
  424.8 4.1 4
  424.9 6.26 6
  425.0 8.29 8
  425.1 9.94 9
  425.2 11.05 11
  425.3 10.92 10
  425.4 8.95 8
  425.5 5.68 5
  425.6 2.56 2
  442.5 2.66 2
  442.6 5.02 5
  442.7 10.05 10
  442.8 17.44 17
  442.9 24.93 24
  443.0 29.95 29
  443.1 32.57 32
  443.2 35.15 35
  443.3 37.44 37
  443.4 34.8 34
  443.5 24.39 24
  443.6 10.66 10
  443.7 1.57 1
  460.3 2.53 2
  460.4 4.65 4
  460.5 7.19 7
  460.6 8.27 8
  460.7 8.0 7
  460.8 11.26 11
  460.9 24.01 23
  461.0 45.84 45
  461.1 68.93 68
  461.2 85.0 84
  461.3 90.23 90
  461.4 83.26 83
  461.5 63.79 63
  461.6 36.54 36
  461.7 12.18 12
  461.8 0.57 0
  478.6 1.68 1
  478.7 3.34 3
  478.8 5.54 5
  478.9 7.08 7
  479.0 7.0 6
  479.1 6.27 6
  479.2 7.14 7
  479.3 10.12 10
  479.4 12.63 12
  479.5 11.88 11
  479.6 7.9 7
  479.7 3.38 3
  496.4 1.41 1
  496.5 2.62 2
  496.6 5.08 5
  496.7 11.7 11
  496.8 25.95 25
  496.9 46.78 46
  497.0 67.56 67
  497.1 82.95 82
  497.2 93.74 93
  497.3 100.0 99
  497.4 94.14 94
  497.5 69.6 69
  497.6 34.38 34
  497.7 6.41 6
  497.8 0.03 0
//