ACCESSION: MSBNK-RIKEN_NPDepo-NGA03386
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03dl-1104900000-575f27a64a8f84064485
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
  80.6 2.42 2
  80.7 4.38 4
  80.8 6.94 6
  80.9 8.97 8
  81.0 9.43 9
  81.1 8.14 8
  81.2 5.81 5
  81.3 3.46 3
  98.3 3.02 3
  98.4 4.97 4
  98.5 7.99 7
  98.6 11.59 11
  98.7 14.46 14
  98.8 16.48 16
  98.9 20.29 20
  99.0 27.75 27
  99.1 35.13 35
  99.2 35.52 35
  99.3 26.75 26
  99.4 14.13 14
  99.5 4.52 4
  142.6 2.1 2
  142.7 3.77 3
  142.8 5.26 5
  142.9 5.54 5
  143.0 4.7 4
  143.1 3.89 3
  143.2 3.82 3
  143.3 3.9 3
  143.4 3.3 3
  143.5 2.16 2
  143.6 1.25 1
  143.7 0.91 0
  143.8 0.93 0
  143.9 1.05 1
  144.0 1.14 1
  144.1 1.18 1
  144.2 1.12 1
  144.3 1.03 1
  144.4 1.0 0
  144.5 1.1 1
  144.6 1.27 1
  144.7 1.34 1
  144.8 1.27 1
  144.9 1.28 1
  145.0 1.62 1
  145.1 2.23 2
  145.2 2.64 2
  145.3 2.47 2
  145.4 1.85 1
  145.5 1.23 1
  145.6 0.92 0
  145.7 0.9 0
  145.8 1.02 1
  145.9 1.15 1
  146.0 1.19 1
  146.1 1.14 1
  146.2 1.03 1
  146.3 0.98 0
  146.4 1.08 1
  146.5 1.34 1
  146.6 1.61 1
  146.7 1.65 1
  146.8 1.43 1
  146.9 1.13 1
  147.0 1.0 0
  147.1 1.06 1
  147.2 1.18 1
  147.3 1.21 1
  147.4 1.16 1
  147.5 1.1 1
  147.6 1.07 1
  147.7 1.09 1
  147.8 1.14 1
  147.9 1.16 1
  148.0 1.09 1
  148.1 1.01 1
  148.2 0.99 0
  148.3 1.06 1
  148.4 1.24 1
  148.5 1.87 1
  148.6 3.34 3
  148.7 5.22 5
  148.8 6.23 6
  148.9 5.55 5
  149.0 3.79 3
  164.6 2.18 2
  164.7 4.02 4
  164.8 7.39 7
  164.9 10.6 10
  165.0 11.25 11
  165.1 9.26 9
  165.2 6.7 6
  165.3 4.9 4
  165.4 3.46 3
  221.0 2.34 2
  221.1 5.16 5
  221.2 8.48 8
  221.3 9.69 9
  221.4 7.52 7
  221.5 3.73 3
  292.7 1.82 1
  292.8 3.68 3
  292.9 6.01 6
  293.0 7.3 7
  293.1 6.53 6
  293.2 4.32 4
  298.7 2.07 2
  298.8 4.07 4
  298.9 7.11 7
  299.0 9.95 9
  299.1 11.11 11
  299.2 9.76 9
  299.3 6.63 6
  299.4 3.5 3
  310.8 1.44 1
  310.9 3.17 3
  311.0 5.29 5
  311.1 6.43 6
  311.2 5.92 5
  311.3 4.29 4
  314.8 2.33 2
  314.9 4.51 4
  315.0 6.39 6
  315.1 6.43 6
  315.2 4.58 4
  326.6 1.3 1
  326.7 4.2 4
  326.8 10.29 10
  326.9 18.21 18
  327.0 24.31 24
  327.1 25.38 25
  327.2 20.9 20
  327.3 13.2 13
  327.4 5.83 5
  327.5 1.38 1
  328.6 1.91 1
  328.7 3.15 3
  328.8 5.87 5
  328.9 8.49 8
  329.0 8.55 8
  329.1 5.74 5
  329.2 2.46 2
  344.8 4.67 4
  344.9 9.05 9
  345.0 13.02 13
  345.1 13.99 13
  345.2 11.73 11
  345.3 8.09 8
  345.4 5.07 5
  362.7 1.98 1
  362.8 5.93 5
  362.9 12.9 12
  363.0 19.26 19
  363.1 20.22 20
  363.2 14.87 14
  363.3 7.29 7
  363.4 2.13 2
  368.7 2.03 2
  368.8 3.45 3
  368.9 5.65 5
  369.0 8.12 8
  369.1 9.68 9
  369.2 9.34 9
  369.3 7.18 7
  369.4 4.32 4
  386.2 1.73 1
  386.3 4.11 4
  386.4 8.14 8
  386.5 11.72 11
  386.6 12.09 12
  386.7 10.68 10
  386.8 13.99 13
  386.9 25.98 25
  387.0 41.95 41
  387.1 53.88 53
  387.2 58.36 58
  387.3 55.15 55
  387.4 43.34 43
  387.5 24.93 24
  387.6 8.18 8
  387.7 0.16 0
  388.7 1.33 1
  388.8 3.34 3
  388.9 7.45 7
  389.0 11.94 11
  389.1 13.44 13
  389.2 10.36 10
  389.3 5.04 5
  406.5 2.53 2
  406.6 3.96 3
  406.7 5.3 5
  406.8 6.7 6
  406.9 9.33 9
  407.0 13.69 13
  407.1 17.78 17
  407.2 18.52 18
  407.3 15.01 14
  407.4 9.43 9
  407.5 4.74 4
  424.5 0.79 0
  424.6 3.24 3
  424.7 10.05 10
  424.8 20.51 20
  424.9 31.86 31
  425.0 43.04 42
  425.1 54.23 54
  425.2 60.9 60
  425.3 54.82 54
  425.4 35.34 35
  425.5 13.56 13
  425.6 1.31 1
  442.2 2.35 2
  442.3 3.98 3
  442.4 5.28 5
  442.5 5.61 5
  442.6 6.36 6
  442.7 11.12 11
  442.8 22.3 22
  442.9 37.59 37
  443.0 52.27 52
  443.1 64.63 64
  443.2 76.49 76
  443.3 86.43 86
  443.4 85.85 85
  443.5 67.18 67
  443.6 35.9 35
  443.7 8.42 8
  443.8 0.0 0
  460.4 1.65 1
  460.5 3.89 3
  460.6 7.68 7
  460.7 14.38 14
  460.8 26.28 26
  460.9 45.04 44
  461.0 69.12 69
  461.1 90.88 90
  461.2 99.94 99
  461.3 90.02 89
  461.4 63.78 63
  461.5 32.17 32
  461.6 8.17 8
  461.7 0.0 0
  479.0 1.86 1
  479.1 4.08 4
  479.2 7.96 7
  479.3 12.47 12
  479.4 14.83 14
  479.5 12.84 12
  479.6 7.6 7
  479.7 2.71 2
//