ACCESSION: MSBNK-RIKEN_NPDepo-NGA03944
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₇
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19?,20?,21?,22-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 5289-74-7
CH$LINK: CHEMSPIDER 238902
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-XSFZOHFFSA-N

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+HCOO]-

PK$SPLASH: splash10-004i-0704900000-b07e3514b46ef1a11771
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  114.8 1.14 1
  114.9 3.48 3
  115.0 7.03 7
  115.1 9.3 9
  115.2 8.13 8
  115.3 4.45 4
  158.2 0.21 0
  158.3 1.23 1
  158.4 5.16 5
  158.5 13.91 13
  158.6 25.98 25
  158.7 39.09 39
  158.8 51.22 51
  158.9 59.0 58
  159.0 59.47 59
  159.1 55.78 55
  159.2 54.03 53
  159.3 52.12 52
  159.4 41.26 41
  159.5 21.36 21
  159.6 3.8 3
  300.4 0.79 0
  300.5 2.4 2
  300.6 6.6 6
  300.7 11.77 11
  300.8 15.1 15
  300.9 14.54 14
  301.0 10.79 10
  318.4 0.56 0
  318.5 4.14 4
  318.6 11.51 11
  318.7 20.98 20
  318.8 29.37 29
  318.9 34.47 34
  319.0 35.63 35
  319.1 32.79 32
  319.2 26.47 26
  319.3 18.75 18
  319.4 12.31 12
  319.5 8.14 8
  319.6 5.38 5
  319.7 2.71 2
  478.4 0.62 0
  478.5 1.99 1
  478.6 5.42 5
  478.7 12.83 12
  478.8 24.49 24
  478.9 41.82 41
  479.0 65.01 64
  479.1 87.7 87
  479.2 99.95 99
  479.3 97.91 97
  479.4 84.97 84
  479.5 64.34 64
  479.6 38.51 38
  479.7 14.73 14
  479.8 1.74 1
//