ACCESSION: MSBNK-RIKEN_NPDepo-NGA05220
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HOO]-

PK$SPLASH: splash10-0006-0014390000-fdb5000f718e1a69e5ae
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  250.5 0.82 0
  250.6 2.61 2
  250.7 5.77 5
  250.8 10.15 10
  250.9 14.9 14
  251.0 18.38 18
  251.1 18.78 18
  251.2 15.62 15
  251.3 10.36 10
  251.4 5.27 5
  251.5 1.82 1
  316.6 1.04 1
  316.7 2.42 2
  316.8 3.66 3
  316.9 3.76 3
  317.0 2.6 2
  334.3 0.92 0
  334.4 2.39 2
  334.5 5.28 5
  334.6 10.99 10
  334.7 19.01 18
  334.8 27.41 27
  334.9 33.72 33
  335.0 37.23 37
  335.1 39.21 39
  335.2 40.08 40
  335.3 37.71 37
  335.4 29.89 29
  335.5 17.89 17
  335.6 6.64 6
  335.7 0.43 0
  476.4 0.63 0
  476.5 1.85 1
  476.6 3.79 3
  476.7 6.0 5
  476.8 7.82 7
  476.9 9.93 9
  477.0 13.28 13
  477.1 16.88 16
  477.2 18.5 18
  477.3 17.34 17
  477.4 14.09 14
  477.5 9.42 9
  477.6 4.32 4
  477.7 0.5 0
  494.5 0.69 0
  494.6 3.1 3
  494.7 7.01 7
  494.8 10.67 10
  494.9 12.33 12
  495.0 12.35 12
  495.1 12.97 12
  495.2 15.4 15
  495.3 17.85 17
  495.4 17.08 17
  495.5 12.12 12
  495.6 5.52 5
  495.7 1.0 0
  540.3 1.85 1
  540.4 3.09 3
  540.5 5.18 5
  540.6 10.56 10
  540.7 19.66 19
  540.8 31.85 31
  540.9 46.5 46
  541.0 63.62 63
  541.1 81.55 81
  541.2 95.44 95
  541.3 99.99 99
  541.4 92.5 92
  541.5 73.33 73
  541.6 46.31 46
  541.7 19.55 19
  541.8 2.19 2
//