MassBank Record: NGA00825



 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00825
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-01b9-2914100000-e9919cfe62e84eaa5485 PK$NUM_PEAK: 340 PK$PEAK: m/z int. rel.int. 68.3 1.66 1 68.4 2.86 2 68.5 4.35 4 68.6 6.27 6 68.7 8.91 8 68.8 11.46 11 68.9 12.46 12 69.0 12.1 12 69.1 12.24 12 69.2 13.07 13 69.3 12.09 12 69.4 7.98 7 69.5 3.02 3 80.4 2.2 2 80.5 3.7 3 80.6 6.22 6 80.7 9.2 9 80.8 11.29 11 80.9 11.89 11 81.0 11.76 11 81.1 11.47 11 81.2 10.14 10 81.3 6.97 6 81.4 3.1 3 96.4 0.95 0 96.5 2.77 2 96.6 5.53 5 96.7 7.98 7 96.8 8.9 8 96.9 8.21 8 97.0 7.03 7 97.1 6.27 6 97.2 5.76 5 97.3 4.76 4 97.4 3.08 3 98.5 0.84 0 98.6 2.25 2 98.7 4.76 4 98.8 7.3 7 98.9 8.84 8 99.0 9.39 9 99.1 9.6 9 99.2 9.51 9 99.3 8.4 8 99.4 6.01 6 99.5 3.11 3 106.6 2.03 2 106.7 4.36 4 106.8 7.71 7 106.9 10.56 10 107.0 11.53 11 107.1 10.29 10 107.2 7.68 7 107.3 4.93 4 107.4 2.77 2 122.5 1.56 1 122.6 3.1 3 122.7 5.92 5 122.8 9.39 9 122.9 12.03 12 123.0 12.48 12 123.1 10.58 10 123.2 7.42 7 123.3 4.4 4 123.4 2.32 2 124.3 1.55 1 124.4 2.62 2 124.5 4.04 4 124.6 5.63 5 124.7 7.17 7 124.8 8.73 8 124.9 10.78 10 125.0 13.37 13 125.1 15.13 15 125.2 14.09 14 125.3 9.91 9 125.4 4.69 4 125.5 1.02 1 134.7 2.19 2 134.8 3.26 3 134.9 4.58 4 135.0 5.94 5 135.1 6.8 6 135.2 6.56 6 135.3 5.15 5 135.4 3.22 3 144.9 3.06 3 145.0 4.0 3 145.1 5.25 5 145.2 6.25 6 145.3 6.1 6 145.4 4.58 4 145.5 2.45 2 146.8 1.46 1 146.9 3.49 3 147.0 5.64 5 147.1 6.5 6 147.2 5.41 5 147.3 3.16 3 148.5 1.4 1 148.6 2.65 2 148.7 4.05 4 148.8 4.93 4 148.9 4.92 4 149.0 4.35 4 149.1 4.07 4 149.2 4.56 4 149.3 5.31 5 149.4 5.18 5 149.5 3.68 3 149.6 1.66 1 158.7 2.0 1 158.8 3.12 3 158.9 4.51 4 159.0 5.84 5 159.1 6.48 6 159.2 5.98 5 159.3 4.43 4 159.4 2.51 2 160.6 1.88 1 160.7 2.84 2 160.8 4.03 4 160.9 5.87 5 161.0 8.25 8 161.1 9.75 9 161.2 8.79 8 161.3 5.69 5 161.4 2.4 2 164.3 1.91 1 164.4 3.8 3 164.5 7.52 7 164.6 14.6 14 164.7 26.43 26 164.8 42.73 42 164.9 61.24 61 165.0 78.97 78 165.1 93.01 92 165.2 99.98 99 165.3 95.55 95 165.4 76.74 76 165.5 47.02 46 165.6 17.54 17 165.7 0.69 0 170.6 1.64 1 170.7 3.15 3 170.8 4.54 4 170.9 4.97 4 171.0 4.23 4 171.1 2.88 2 172.5 2.28 2 172.6 3.53 3 172.7 5.19 5 172.8 7.27 7 172.9 9.33 9 173.0 10.59 10 173.1 10.48 10 173.2 8.99 8 173.3 6.65 6 173.4 4.03 4 173.5 1.97 1 174.9 1.66 1 175.0 3.36 3 175.1 5.23 5 175.2 5.66 5 175.3 4.2 4 175.4 2.01 2 186.5 1.47 1 186.6 2.85 2 186.7 4.85 4 186.8 7.34 7 186.9 9.87 9 187.0 11.49 11 187.1 11.14 11 187.2 8.69 8 187.3 5.31 5 187.4 2.49 2 188.4 1.11 1 188.5 2.92 2 188.6 5.06 5 188.7 6.08 6 188.8 5.33 5 188.9 3.68 3 190.4 2.05 2 190.5 3.3 3 190.6 4.53 4 190.7 5.93 5 190.8 7.6 7 190.9 9.06 9 191.0 9.43 9 191.1 8.16 8 191.2 5.56 5 191.3 2.72 2 196.8 0.84 0 196.9 1.95 1 197.0 4.12 4 197.1 6.5 6 197.2 7.48 7 197.3 6.13 6 197.4 3.35 3 204.7 1.03 1 204.8 2.32 2 204.9 4.08 4 205.0 5.24 5 205.1 4.82 4 205.2 3.07 3 212.6 1.72 1 212.7 3.49 3 212.8 5.04 5 212.9 5.33 5 213.0 4.23 4 224.6 1.33 1 224.7 2.89 2 224.8 4.35 4 224.9 4.73 4 225.0 3.82 3 242.7 0.84 0 242.8 2.02 2 242.9 3.9 3 243.0 5.69 5 243.1 6.04 6 243.2 4.43 4 243.3 2.01 2 248.5 1.58 1 248.6 2.79 2 248.7 3.89 3 248.8 4.88 4 248.9 5.89 5 249.0 6.81 6 249.1 7.54 7 249.2 7.82 7 249.3 7.04 7 249.4 4.91 4 249.5 2.26 2 264.6 1.75 1 264.7 2.9 2 264.8 3.86 3 264.9 4.88 4 265.0 6.52 6 265.1 8.28 8 265.2 8.53 8 265.3 6.43 6 265.4 3.21 3 282.6 1.97 1 282.7 3.21 3 282.8 5.38 5 282.9 7.46 7 283.0 8.45 8 283.1 8.61 8 283.2 8.77 8 283.3 8.47 8 283.4 6.53 6 283.5 3.31 3 284.9 1.74 1 285.0 3.34 3 285.1 4.92 4 285.2 5.37 5 285.3 4.15 4 285.4 2.08 2 294.7 1.69 1 294.8 2.9 2 294.9 4.58 4 295.0 6.52 6 295.1 7.68 7 295.2 6.88 6 295.3 4.36 4 295.4 1.73 1 300.6 1.28 1 300.7 3.78 3 300.8 7.85 7 300.9 11.84 11 301.0 14.28 14 301.1 15.06 15 301.2 14.77 14 301.3 13.19 13 301.4 9.72 9 301.5 5.14 5 301.6 1.53 1 302.6 0.98 0 302.7 2.07 2 302.8 3.76 3 302.9 5.82 5 303.0 7.63 7 303.1 8.15 8 303.2 6.76 6 303.3 4.12 4 303.4 1.7 1 318.7 1.69 1 318.8 3.03 3 318.9 4.57 4 319.0 6.24 6 319.1 7.84 7 319.2 8.38 8 319.3 6.82 6 319.4 3.69 3 330.6 0.57 0 330.7 2.18 2 330.8 4.99 4 330.9 7.84 7 331.0 9.11 9 331.1 8.28 8 331.2 6.19 6 331.3 3.94 3 331.4 2.12 2 370.4 3.16 3 370.5 4.18 4 370.6 5.6 5 370.7 8.94 8 370.8 16.66 16 370.9 28.99 28 371.0 42.21 42 371.1 52.74 52 371.2 60.82 60 371.3 65.99 65 371.4 62.54 62 371.5 45.92 45 371.6 22.11 22 371.7 3.69 3 426.6 1.85 1 426.7 3.55 3 426.8 5.84 5 426.9 8.54 8 427.0 10.71 10 427.1 11.65 11 427.2 12.16 12 427.3 13.26 13 427.4 13.74 13 427.5 11.35 11 427.6 6.41 6 427.7 1.88 1 444.7 1.29 1 444.8 2.93 2 444.9 6.92 6 445.0 11.92 11 445.1 16.04 16 445.2 18.59 18 445.3 19.48 19 445.4 17.69 17 445.5 12.58 12 445.6 6.04 6 445.7 1.64 1 //