MassBank Record: NGA00828



 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00828
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 480.6475300000001 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: PUBCHEM CID: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$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001j-0003900000-47827da4f2b6692c13be PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 302.6 3.09 3 302.7 4.42 4 302.8 6.12 6 302.9 8.32 8 303.0 11.11 11 303.1 13.8 13 303.2 14.89 14 303.3 13.46 13 303.4 10.02 10 303.5 5.83 5 303.6 2.28 2 370.4 2.2 2 370.5 3.44 3 370.6 5.6 5 370.7 10.45 10 370.8 19.89 19 370.9 33.52 33 371.0 48.6 48 371.1 62.83 62 371.2 74.86 74 371.3 81.12 81 371.4 75.35 75 371.5 55.15 55 371.6 27.85 27 371.7 6.08 6 371.8 0.0 0 426.7 3.32 3 426.8 5.52 5 426.9 9.85 9 427.0 15.6 15 427.1 20.33 20 427.2 21.83 21 427.3 20.09 20 427.4 16.48 16 427.5 11.87 11 427.6 6.71 6 427.7 2.24 2 444.3 1.03 1 444.4 2.45 2 444.5 4.27 4 444.6 6.09 6 444.7 9.71 9 444.8 18.11 18 444.9 33.77 33 445.0 55.39 55 445.1 77.53 77 445.2 93.78 93 445.3 100.0 99 445.4 94.11 94 445.5 75.13 75 445.6 46.32 46 445.7 17.65 17 445.8 0.3 0 462.5 2.35 2 462.6 4.07 4 462.7 6.24 6 462.8 8.74 8 462.9 11.81 11 463.0 15.43 15 463.1 19.35 19 463.2 23.93 23 463.3 29.1 29 463.4 32.13 32 463.5 29.01 28 463.6 19.39 19 463.7 8.17 8 463.8 1.34 1 480.4 2.91 2 480.5 4.11 4 480.6 6.93 6 480.7 13.1 13 480.8 25.26 25 480.9 44.09 44 481.0 65.53 65 481.1 83.36 83 481.2 94.43 94 481.3 99.0 98 481.4 96.25 96 481.5 82.81 82 481.6 57.97 57 481.7 28.7 28 481.8 6.22 6 481.9 0.01 0 //