MassBank Record: NGA00826



 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00826
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-006t-0207900000-605eae40da2f891b7799 PK$NUM_PEAK: 354 PK$PEAK: m/z int. rel.int. 126.7 1.19 1 126.8 2.52 2 126.9 3.82 3 127.0 4.14 4 127.1 3.18 3 164.4 1.12 1 164.5 2.15 2 164.6 4.24 4 164.7 8.03 8 164.8 14.16 14 164.9 22.3 22 165.0 30.12 30 165.1 34.38 34 165.2 33.61 33 165.3 28.87 28 165.4 21.66 21 165.5 13.1 13 165.6 5.12 5 165.7 0.86 0 284.8 1.79 1 284.9 3.63 3 285.0 5.3 5 285.1 5.48 5 285.2 3.92 3 285.3 1.8 1 300.7 2.13 2 300.8 3.19 3 300.9 4.64 4 301.0 6.06 6 301.1 6.77 6 301.2 6.21 6 301.3 4.41 4 301.4 2.14 2 302.6 1.15 1 302.7 2.12 2 302.8 4.09 4 302.9 6.98 6 303.0 9.78 9 303.1 11.25 11 303.2 10.97 10 303.3 9.4 9 303.4 7.01 7 303.5 4.2 4 303.6 1.68 1 318.8 1.68 1 318.9 2.97 2 319.0 5.09 5 319.1 7.23 7 319.2 7.92 7 319.3 6.41 6 319.4 3.6 3 346.6 1.14 1 346.7 2.63 2 346.8 4.18 4 346.9 4.86 4 347.0 4.42 4 347.1 3.51 3 347.2 2.82 2 347.3 2.36 2 347.4 1.79 1 347.5 1.1 1 347.6 0.52 0 347.7 0.21 0 347.8 0.16 0 347.9 0.22 0 348.0 0.27 0 348.1 0.28 0 348.2 0.27 0 348.3 0.26 0 348.4 0.25 0 348.5 0.24 0 348.6 0.25 0 348.7 0.29 0 348.8 0.34 0 348.9 0.36 0 349.0 0.32 0 349.1 0.28 0 349.2 0.29 0 349.3 0.34 0 349.4 0.38 0 349.5 0.36 0 349.6 0.3 0 349.7 0.25 0 349.8 0.24 0 349.9 0.25 0 350.0 0.27 0 350.1 0.28 0 350.2 0.27 0 350.3 0.26 0 350.4 0.25 0 350.5 0.26 0 350.6 0.3 0 350.7 0.34 0 350.8 0.36 0 350.9 0.34 0 351.0 0.29 0 351.1 0.26 0 351.2 0.26 0 351.3 0.26 0 351.4 0.26 0 351.5 0.26 0 351.6 0.27 0 351.7 0.27 0 351.8 0.27 0 351.9 0.25 0 352.0 0.24 0 352.1 0.24 0 352.2 0.25 0 352.3 0.25 0 352.4 0.32 0 352.5 0.6 0 352.6 1.22 1 352.7 2.03 2 352.8 2.75 2 352.9 3.11 3 353.0 2.99 2 353.1 2.46 2 353.2 1.82 1 353.3 1.35 1 353.4 1.04 1 353.5 0.75 0 353.6 0.43 0 353.7 0.23 0 353.8 0.19 0 353.9 0.23 0 354.0 0.26 0 354.1 0.26 0 354.2 0.26 0 354.3 0.26 0 354.4 0.27 0 354.5 0.27 0 354.6 0.27 0 354.7 0.27 0 354.8 0.28 0 354.9 0.28 0 355.0 0.28 0 355.1 0.28 0 355.2 0.27 0 355.3 0.27 0 355.4 0.26 0 355.5 0.26 0 355.6 0.26 0 355.7 0.27 0 355.8 0.27 0 355.9 0.26 0 356.0 0.25 0 356.1 0.25 0 356.2 0.25 0 356.3 0.26 0 356.4 0.28 0 356.5 0.31 0 356.6 0.32 0 356.7 0.32 0 356.8 0.34 0 356.9 0.44 0 357.0 0.65 0 357.1 0.89 0 357.2 1.03 1 357.3 0.94 0 357.4 0.69 0 357.5 0.43 0 357.6 0.28 0 357.7 0.24 0 357.8 0.25 0 357.9 0.25 0 358.0 0.27 0 358.1 0.3 0 358.2 0.33 0 358.3 0.34 0 358.4 0.32 0 358.5 0.3 0 358.6 0.28 0 358.7 0.28 0 358.8 0.3 0 358.9 0.32 0 359.0 0.31 0 359.1 0.31 0 359.2 0.32 0 359.3 0.33 0 359.4 0.33 0 359.5 0.32 0 359.6 0.3 0 359.7 0.28 0 359.8 0.27 0 359.9 0.26 0 360.0 0.26 0 360.1 0.27 0 360.2 0.27 0 360.3 0.27 0 360.4 0.26 0 360.5 0.27 0 360.6 0.27 0 360.7 0.27 0 360.8 0.26 0 360.9 0.27 0 361.0 0.27 0 361.1 0.27 0 361.2 0.26 0 361.3 0.26 0 361.4 0.26 0 361.5 0.27 0 361.6 0.27 0 361.7 0.26 0 361.8 0.26 0 361.9 0.26 0 362.0 0.28 0 362.1 0.29 0 362.2 0.29 0 362.3 0.28 0 362.4 0.26 0 362.5 0.25 0 362.6 0.25 0 362.7 0.26 0 362.8 0.27 0 362.9 0.28 0 363.0 0.28 0 363.1 0.28 0 363.2 0.26 0 363.3 0.25 0 363.4 0.26 0 363.5 0.27 0 363.6 0.27 0 363.7 0.27 0 363.8 0.27 0 363.9 0.27 0 364.0 0.27 0 364.1 0.27 0 364.2 0.27 0 364.3 0.27 0 364.4 0.28 0 364.5 0.28 0 364.6 0.29 0 364.7 0.28 0 364.8 0.28 0 364.9 0.29 0 365.0 0.3 0 365.1 0.32 0 365.2 0.32 0 365.3 0.32 0 365.4 0.3 0 365.5 0.28 0 365.6 0.27 0 365.7 0.27 0 365.8 0.27 0 365.9 0.27 0 366.0 0.27 0 366.1 0.26 0 366.2 0.26 0 366.3 0.26 0 366.4 0.26 0 366.5 0.26 0 366.6 0.26 0 366.7 0.26 0 366.8 0.26 0 366.9 0.29 0 367.0 0.31 0 367.1 0.32 0 367.2 0.29 0 367.3 0.27 0 367.4 0.26 0 367.5 0.27 0 367.6 0.26 0 367.7 0.25 0 367.8 0.25 0 367.9 0.26 0 368.0 0.27 0 368.1 0.27 0 368.2 0.26 0 368.3 0.25 0 368.4 0.25 0 368.5 0.26 0 368.6 0.26 0 368.7 0.26 0 368.8 0.27 0 368.9 0.26 0 369.0 0.27 0 369.1 0.27 0 369.2 0.27 0 369.3 0.28 0 369.4 0.29 0 369.5 0.29 0 369.6 0.28 0 369.7 0.25 0 369.8 0.21 0 369.9 0.21 0 370.0 0.29 0 370.1 0.43 0 370.2 0.66 0 370.3 1.43 1 370.4 3.38 3 370.5 6.32 6 370.6 10.06 10 370.7 16.57 16 370.8 28.85 28 370.9 46.91 46 371.0 66.37 66 371.1 81.98 81 371.2 90.63 90 371.3 90.15 90 371.4 77.82 77 371.5 53.85 53 371.6 25.69 25 371.7 5.36 5 371.8 0.0 0 408.6 1.49 1 408.7 2.89 2 408.8 4.7 4 408.9 6.27 6 409.0 6.83 6 409.1 6.21 6 409.2 5.07 5 409.3 4.11 4 409.4 3.28 3 426.5 0.91 0 426.6 1.8 1 426.7 4.59 4 426.8 9.75 9 426.9 16.11 16 427.0 21.51 21 427.1 25.39 25 427.2 29.37 29 427.3 33.62 33 427.4 34.38 34 427.5 27.81 27 427.6 15.73 15 427.7 4.65 4 427.8 0.22 0 444.4 2.02 2 444.5 4.27 4 444.6 8.72 8 444.7 15.19 15 444.8 23.69 23 444.9 35.43 35 445.0 51.94 51 445.1 72.06 71 445.2 90.34 90 445.3 100.0 99 445.4 96.48 96 445.5 78.38 78 445.6 49.14 49 445.7 19.01 18 445.8 0.51 0 462.6 2.24 2 462.7 3.2 3 462.8 4.93 4 462.9 7.12 7 463.0 9.18 9 463.1 11.1 11 463.2 13.06 13 463.3 14.44 14 463.4 14.08 14 463.5 11.44 11 463.6 7.21 7 463.7 3.01 3 //