MassBank Record: NGA00024



 2-Deoxycrustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: NGA00024
RECORD_TITLE: 2-Deoxycrustecdysone; 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: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: 2-Deoxycrustecdysone CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H44O6 CH$EXACT_MASS: 464.64813000000004 CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19-,21?,22+,24+,25+,26+,27+/m0/s1 CH$LINK: CAS 17942-08-4 CH$LINK: INCHIKEY JNTQSSGVHLUIBL-WJVNIYTESA-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: splash10-0aor-1924100000-f874c84096d854f78a4d PK$NUM_PEAK: 340 PK$PEAK: m/z int. rel.int. 68.5 0.96 0 68.6 2.83 2 68.7 7.23 7 68.8 12.47 12 68.9 15.49 15 69.0 15.51 15 69.1 14.36 14 69.2 12.94 12 69.3 10.07 10 69.4 5.58 5 69.5 1.55 1 80.5 1.51 1 80.6 2.93 2 80.7 5.48 5 80.8 8.93 8 80.9 12.15 12 81.0 13.37 13 81.1 11.74 11 81.2 8.19 8 81.3 4.52 4 81.4 1.97 1 96.6 1.69 1 96.7 3.43 3 96.8 6.85 6 96.9 11.08 11 97.0 14.0 13 97.1 13.85 13 97.2 10.81 10 97.3 6.68 6 97.4 3.2 3 98.5 1.6 1 98.6 3.34 3 98.7 5.67 5 98.8 7.75 7 98.9 8.82 8 99.0 8.67 8 99.1 7.57 7 99.2 5.82 5 99.3 3.84 3 106.6 2.08 2 106.7 3.73 3 106.8 6.4 6 106.9 9.98 9 107.0 13.12 13 107.1 13.83 13 107.2 11.31 11 107.3 6.94 6 107.4 3.0 2 108.7 1.53 1 108.8 3.29 3 108.9 5.89 5 109.0 8.44 8 109.1 9.89 9 109.2 9.7 9 109.3 7.86 7 109.4 4.92 4 109.5 2.07 2 122.5 1.44 1 122.6 3.21 3 122.7 5.79 5 122.8 8.7 8 122.9 11.48 11 123.0 14.18 14 123.1 16.5 16 123.2 16.81 16 123.3 13.37 13 123.4 7.17 7 123.5 1.67 1 124.4 1.32 1 124.5 2.99 2 124.6 5.43 5 124.7 8.21 8 124.8 11.32 11 124.9 14.98 14 125.0 18.69 18 125.1 20.98 20 125.2 20.15 20 125.3 15.55 15 125.4 8.62 8 125.5 2.48 2 126.8 3.83 3 126.9 4.95 4 127.0 6.41 6 127.1 7.92 7 127.2 8.3 8 127.3 6.7 6 127.4 3.8 3 130.7 2.63 2 130.8 3.79 3 130.9 5.03 5 131.0 5.81 5 131.1 5.42 5 131.2 3.74 3 142.8 3.83 3 142.9 5.81 5 143.0 7.99 7 143.1 8.65 8 143.2 6.95 6 143.3 3.98 3 144.7 2.62 2 144.8 4.47 4 144.9 6.11 6 145.0 6.55 6 145.1 5.59 5 145.2 3.9 3 146.7 2.04 2 146.8 4.12 4 146.9 7.15 7 147.0 10.02 10 147.1 11.52 11 147.2 10.95 10 147.3 8.39 8 147.4 4.77 4 147.5 1.71 1 148.8 1.98 1 148.9 3.41 3 149.0 4.53 4 149.1 5.17 5 149.2 5.4 5 149.3 4.98 4 149.4 3.6 3 158.8 3.62 3 158.9 5.05 5 159.0 6.32 6 159.1 6.72 6 159.2 5.92 5 159.3 4.21 4 159.4 2.34 2 160.6 1.1 1 160.7 2.75 2 160.8 5.26 5 160.9 7.61 7 161.0 8.85 8 161.1 8.67 8 161.2 7.16 7 161.3 4.72 4 161.4 2.23 2 164.3 2.64 2 164.4 4.23 4 164.5 5.38 5 164.6 7.0 6 164.7 13.21 13 164.8 28.03 28 164.9 49.11 49 165.0 68.5 68 165.1 81.0 80 165.2 87.16 87 165.3 86.0 85 165.4 72.29 72 165.5 45.86 45 165.6 17.58 17 165.7 0.94 0 170.5 1.58 1 170.6 3.43 3 170.7 5.9 5 170.8 8.07 8 170.9 9.58 9 171.0 10.87 10 171.1 11.89 11 171.2 11.56 11 171.3 9.32 9 171.4 6.09 6 171.5 3.41 3 172.6 1.89 1 172.7 4.3 4 172.8 7.55 7 172.9 9.97 9 173.0 10.05 10 173.1 8.17 8 173.2 5.92 5 173.3 4.2 4 173.4 2.93 2 174.6 2.65 2 174.7 4.44 4 174.8 6.77 6 174.9 9.16 9 175.0 11.17 11 175.1 12.65 12 175.2 13.36 13 175.3 12.42 12 175.4 9.12 9 175.5 4.48 4 188.6 2.09 2 188.7 3.36 3 188.8 5.36 5 188.9 8.23 8 189.0 10.91 10 189.1 11.61 11 189.2 9.78 9 189.3 6.62 6 189.4 3.64 3 192.6 1.4 1 192.7 2.84 2 192.8 4.83 4 192.9 6.66 6 193.0 7.24 7 193.1 6.0 5 193.2 3.64 3 214.7 2.13 2 214.8 4.0 3 214.9 6.25 6 215.0 8.42 8 215.1 9.75 9 215.2 9.32 9 215.3 6.89 6 215.4 3.56 3 216.8 1.93 1 216.9 3.37 3 217.0 4.81 4 217.1 5.31 5 217.2 4.3 4 217.3 2.37 2 232.7 1.99 1 232.8 4.97 4 232.9 9.64 9 233.0 13.9 13 233.1 15.54 15 233.2 14.61 14 233.3 12.68 12 233.4 10.22 10 233.5 6.8 6 233.6 2.95 2 248.7 2.23 2 248.8 3.55 3 248.9 4.91 4 249.0 6.22 6 249.1 7.4 7 249.2 8.0 7 249.3 7.34 7 249.4 5.27 5 249.5 2.61 2 266.7 1.57 1 266.8 3.46 3 266.9 6.26 6 267.0 8.48 8 267.1 9.54 9 267.2 10.15 10 267.3 10.62 10 267.4 9.85 9 267.5 7.03 7 267.6 3.35 3 268.7 1.17 1 268.8 2.99 2 268.9 5.62 5 269.0 7.47 7 269.1 7.4 7 269.2 5.68 5 269.3 3.44 3 284.5 2.05 2 284.6 3.38 3 284.7 5.53 5 284.8 8.01 8 284.9 9.98 9 285.0 11.46 11 285.1 13.52 13 285.2 16.35 16 285.3 17.76 17 285.4 15.17 15 285.5 9.0 8 285.6 2.83 2 286.8 2.29 2 286.9 4.17 4 287.0 7.05 7 287.1 9.57 9 287.2 9.86 9 287.3 7.53 7 287.4 4.17 4 302.7 1.65 1 302.8 3.5 3 302.9 6.05 6 303.0 7.71 7 303.1 7.21 7 303.2 5.08 5 303.3 2.91 2 312.8 1.7 1 312.9 3.32 3 313.0 4.8 4 313.1 5.43 5 313.2 5.21 5 313.3 4.56 4 313.4 3.57 3 314.8 3.02 3 314.9 4.45 4 315.0 6.19 6 315.1 8.49 8 315.2 10.59 10 315.3 10.72 10 315.4 8.06 8 315.5 4.03 4 336.9 3.63 3 337.0 5.35 5 337.1 6.94 6 337.2 7.19 7 337.3 5.81 5 337.4 3.59 3 354.4 2.44 2 354.5 4.03 4 354.6 6.58 6 354.7 11.68 11 354.8 22.44 22 354.9 41.01 40 355.0 64.98 64 355.1 87.19 87 355.2 100.0 99 355.3 98.73 98 355.4 82.1 82 355.5 53.69 53 355.6 23.55 23 355.7 3.26 3 392.7 1.72 1 392.8 3.82 3 392.9 7.61 7 393.0 11.43 11 393.1 12.65 12 393.2 10.74 10 393.3 7.77 7 393.4 5.65 5 393.5 4.05 4 410.7 2.73 2 410.8 4.3 4 410.9 7.33 7 411.0 12.08 12 411.1 17.79 17 411.2 22.23 22 411.3 22.53 22 411.4 17.54 17 411.5 9.53 9 411.6 2.71 2 428.7 2.94 2 428.8 7.0 6 428.9 14.45 14 429.0 22.0 21 429.1 26.64 26 429.2 28.08 28 429.3 27.71 27 429.4 25.96 25 429.5 21.65 21 429.6 14.23 14 429.7 5.97 5 429.8 0.4 0 //