ACCESSION: MSBNK-RIKEN_NPDepo-NGA05219
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0006-0001190000-c2386e547e2cd0abbd22
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  334.5 3.4 3
  334.6 3.54 3
  334.7 4.85 4
  334.8 7.95 7
  334.9 11.17 11
  335.0 12.5 12
  335.1 12.52 12
  335.2 13.14 13
  335.3 13.83 13
  335.4 11.9 11
  335.5 6.84 6
  335.6 1.7 1
  476.8 1.45 1
  476.9 3.22 3
  477.0 4.98 4
  477.1 6.05 6
  477.2 6.47 6
  477.3 6.53 6
  477.4 6.05 6
  477.5 4.72 4
  477.6 2.76 2
  494.5 1.1 1
  494.6 2.55 2
  494.7 4.22 4
  494.8 5.87 5
  494.9 7.64 7
  495.0 9.52 9
  495.1 11.14 11
  495.2 12.43 12
  495.3 13.57 13
  495.4 13.86 13
  495.5 11.9 11
  495.6 7.55 7
  495.7 2.88 2
  540.2 0.57 0
  540.3 2.14 2
  540.4 4.78 4
  540.5 8.2 8
  540.6 13.77 13
  540.7 24.67 24
  540.8 41.7 41
  540.9 59.85 59
  541.0 72.59 72
  541.1 79.46 79
  541.2 86.11 86
  541.3 95.29 95
  541.4 100.0 99
  541.5 89.03 88
  541.6 60.3 60
  541.7 26.16 26
  541.8 2.94 2
//