ACCESSION: MSBNK-RIKEN_NPDepo-NGA05221
RECORD_TITLE: turkesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000l-0059450000-e665a654d61106bcc725
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  82.5 0.96 0
  82.6 3.27 3
  82.7 6.4 6
  82.8 8.62 8
  82.9 8.69 8
  83.0 7.03 7
  83.1 4.84 4
  83.2 2.92 2
  238.5 0.18 0
  238.6 2.05 2
  238.7 7.44 7
  238.8 15.74 15
  238.9 23.08 23
  239.0 25.26 25
  239.1 22.68 22
  239.2 19.48 19
  239.3 17.24 17
  239.4 13.72 13
  239.5 7.36 7
  239.6 1.59 1
  250.2 0.34 0
  250.3 1.44 1
  250.4 4.12 4
  250.5 8.43 8
  250.6 13.88 13
  250.7 19.58 19
  250.8 24.4 24
  250.9 27.85 27
  251.0 31.1 31
  251.1 35.38 35
  251.2 38.44 38
  251.3 35.28 35
  251.4 24.21 24
  251.5 10.38 10
  251.6 1.58 1
  316.6 1.64 1
  316.7 3.57 3
  316.8 6.3 6
  316.9 8.24 8
  317.0 7.92 7
  317.1 5.55 5
  317.2 2.79 2
  334.3 0.18 0
  334.4 2.38 2
  334.5 9.99 9
  334.6 21.67 21
  334.7 34.93 34
  334.8 49.97 49
  334.9 68.57 68
  335.0 87.87 87
  335.1 100.0 99
  335.2 99.28 99
  335.3 85.59 85
  335.4 61.69 61
  335.5 33.09 33
  335.6 10.34 10
  335.7 0.28 0
  476.7 1.1 1
  476.8 2.45 2
  476.9 8.07 8
  477.0 18.14 18
  477.1 29.41 29
  477.2 37.98 37
  477.3 40.13 40
  477.4 33.9 33
  477.5 21.37 21
  477.6 8.68 8
  477.7 1.73 1
  494.6 3.66 3
  494.7 4.86 4
  494.8 6.43 6
  494.9 8.62 8
  495.0 11.43 11
  495.1 14.78 14
  495.2 18.19 18
  495.3 20.19 20
  495.4 18.75 18
  495.5 13.36 13
  495.6 6.42 6
  495.7 1.43 1
  540.4 1.75 1
  540.5 3.6 3
  540.6 5.98 5
  540.7 9.38 9
  540.8 16.1 16
  540.9 27.98 27
  541.0 42.48 42
  541.1 54.3 54
  541.2 60.98 60
  541.3 62.62 62
  541.4 56.95 56
  541.5 41.4 41
  541.6 20.4 20
  541.7 4.14 4
//