ACCESSION: MSBNK-RIKEN_NPDepo-NGA05222
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-1092100000-401e355acc6b100c7471
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  82.3 1.18 1
  82.4 3.93 3
  82.5 10.56 10
  82.6 20.25 20
  82.7 28.98 28
  82.8 32.51 32
  82.9 30.02 29
  83.0 23.73 23
  83.1 15.91 15
  83.2 8.27 8
  83.3 2.63 2
  84.7 2.18 2
  84.8 3.62 3
  84.9 5.19 5
  85.0 5.84 5
  85.1 4.91 4
  85.2 2.97 2
  158.5 2.28 2
  158.6 4.49 4
  158.7 7.62 7
  158.8 11.22 11
  158.9 13.98 13
  159.0 14.14 14
  159.1 11.24 11
  159.2 7.19 7
  159.3 4.46 4
  159.4 3.56 3
  220.7 0.61 0
  220.8 1.96 1
  220.9 4.98 4
  221.0 8.26 8
  221.1 9.3 9
  221.2 7.16 7
  221.3 3.59 3
  238.4 0.44 0
  238.5 3.07 3
  238.6 11.14 11
  238.7 22.41 22
  238.8 30.62 30
  238.9 35.22 35
  239.0 43.8 43
  239.1 57.95 57
  239.2 64.42 64
  239.3 51.03 50
  239.4 24.92 24
  239.5 4.91 4
  250.1 0.58 0
  250.2 2.07 2
  250.3 4.93 4
  250.4 9.2 9
  250.5 14.35 14
  250.6 20.9 20
  250.7 30.4 30
  250.8 45.37 45
  250.9 66.3 66
  251.0 87.92 87
  251.1 99.98 99
  251.2 94.56 94
  251.3 73.02 72
  251.4 44.71 44
  251.5 19.92 19
  251.6 4.17 4
  316.4 1.13 1
  316.5 2.84 2
  316.6 5.99 5
  316.7 8.93 8
  316.8 11.91 11
  316.9 15.37 15
  317.0 18.54 18
  317.1 18.63 18
  317.2 14.9 14
  317.3 10.29 10
  317.4 7.38 7
  317.5 5.5 5
  317.6 3.3 3
  334.3 1.63 1
  334.4 2.92 2
  334.5 4.65 4
  334.6 6.47 6
  334.7 9.88 9
  334.8 15.54 15
  334.9 22.74 22
  335.0 28.91 28
  335.1 31.1 31
  335.2 28.06 28
  335.3 21.09 21
  335.4 12.98 12
  335.5 6.22 6
  335.6 1.85 1
  476.4 0.86 0
  476.5 2.49 2
  476.6 6.13 6
  476.7 10.08 10
  476.8 12.18 12
  476.9 13.14 13
  477.0 15.8 15
  477.1 21.43 21
  477.2 27.99 27
  477.3 31.38 31
  477.4 27.95 27
  477.5 17.95 17
  477.6 6.67 6
  477.7 1.29 1
//