ACCESSION: MSBNK-RIKEN_NPDepo-NGA03387
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03dl-0002900000-17bfeaa94548a26ae5aa
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  98.5 1.78 1
  98.6 3.59 3
  98.7 6.57 6
  98.8 9.73 9
  98.9 11.61 11
  99.0 11.64 11
  99.1 10.64 10
  99.2 9.47 9
  99.3 8.01 8
  99.4 5.78 5
  99.5 3.13 3
  318.7 1.76 1
  318.8 3.97 3
  318.9 6.18 6
  319.0 6.87 6
  319.1 5.69 5
  319.2 3.67 3
  344.8 2.13 2
  344.9 3.45 3
  345.0 4.65 4
  345.1 5.11 5
  345.2 4.53 4
  362.9 2.88 2
  363.0 4.97 4
  363.1 8.67 8
  363.2 12.43 12
  363.3 13.74 13
  363.4 11.07 11
  363.5 5.81 5
  363.6 1.34 1
  386.6 1.32 1
  386.7 3.79 3
  386.8 8.65 8
  386.9 17.62 17
  387.0 30.19 30
  387.1 42.02 41
  387.2 47.22 47
  387.3 42.91 42
  387.4 31.0 30
  387.5 16.61 16
  387.6 5.21 5
  424.6 2.01 2
  424.7 2.93 2
  424.8 5.39 5
  424.9 11.9 11
  425.0 21.8 21
  425.1 30.12 30
  425.2 31.54 31
  425.3 25.75 25
  425.4 16.95 16
  425.5 9.23 9
  425.6 3.8 3
  442.5 1.09 1
  442.6 3.69 3
  442.7 8.28 8
  442.8 14.96 14
  442.9 27.0 26
  443.0 44.62 44
  443.1 63.62 63
  443.2 76.36 76
  443.3 78.03 77
  443.4 68.51 68
  443.5 50.03 49
  443.6 27.25 27
  443.7 8.1 8
  443.8 0.02 0
  460.2 0.87 0
  460.3 2.62 2
  460.4 5.13 5
  460.5 7.39 7
  460.6 8.93 8
  460.7 11.59 11
  460.8 19.16 19
  460.9 34.56 34
  461.0 56.86 56
  461.1 80.55 80
  461.2 97.43 97
  461.3 99.97 99
  461.4 85.23 85
  461.5 57.63 57
  461.6 27.73 27
  461.7 6.17 6
  461.8 0.08 0
  478.7 0.86 0
  478.8 2.85 2
  478.9 6.18 6
  479.0 9.11 9
  479.1 9.49 9
  479.2 6.98 6
  479.3 3.6 3
  496.7 2.38 2
  496.8 3.95 3
  496.9 7.59 7
  497.0 11.8 11
  497.1 13.86 13
  497.2 12.68 12
  497.3 9.85 9
  497.4 7.59 7
  497.5 6.34 6
  497.6 5.1 5
  497.7 3.29 3
//