MassBank Record: NGA03175



 Hyrcanogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03175
RECORD_TITLE: Hyrcanogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Hyrcanogenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H30O5 CH$EXACT_MASS: 386.49255000000005 CH$SMILES: C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43C=O)C1(O)CCC2C1=CC(=O)OC1 CH$IUPAC: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16?,17?,18?,19?,21-,22-,23?/m1/s1 CH$LINK: CAS 14530-91-7 CH$LINK: INCHIKEY JPIDFRQBAGAXJM-NGIHOKHASA-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: splash10-006x-0309000000-69aebeec4e98268dd9eb PK$NUM_PEAK: 190 PK$PEAK: m/z int. rel.int. 118.6 0.91 0 118.7 2.31 2 118.8 4.47 4 118.9 6.41 6 119.0 7.06 7 119.1 6.49 6 119.2 5.82 5 119.3 5.5 5 119.4 4.76 4 119.5 3.04 3 144.6 1.29 1 144.7 3.4 3 144.8 5.91 5 144.9 7.51 7 145.0 7.75 7 145.1 7.35 7 145.2 7.0 6 145.3 6.33 6 145.4 4.72 4 145.5 2.47 2 152.3 0.34 0 152.4 1.74 1 152.5 4.41 4 152.6 8.41 8 152.7 13.58 13 152.8 19.48 19 152.9 25.29 25 153.0 29.92 29 153.1 32.4 32 153.2 32.04 32 153.3 28.16 28 153.4 20.46 20 153.5 10.68 10 153.6 2.55 2 154.4 1.14 1 154.5 2.66 2 154.6 4.71 4 154.7 7.27 7 154.8 10.44 10 154.9 14.12 14 155.0 17.69 17 155.1 20.19 20 155.2 20.74 20 155.3 18.69 18 155.4 13.99 13 155.5 7.82 7 155.6 2.49 2 170.7 1.48 1 170.8 3.02 3 170.9 4.62 4 171.0 5.91 5 171.1 7.05 7 171.2 8.04 8 171.3 8.08 8 171.4 6.4 6 171.5 3.54 3 174.7 1.72 1 174.8 3.17 3 174.9 5.63 5 175.0 8.34 8 175.1 9.93 9 175.2 9.6 9 175.3 7.65 7 175.4 4.96 4 175.5 2.35 2 184.7 1.53 1 184.8 2.87 2 184.9 4.68 4 185.0 6.67 6 185.1 8.13 8 185.2 8.19 8 185.3 6.57 6 185.4 3.95 3 186.5 1.74 1 186.6 2.92 2 186.7 4.69 4 186.8 7.56 7 186.9 11.74 11 187.0 16.44 16 187.1 20.06 20 187.2 21.27 21 187.3 19.5 19 187.4 14.82 14 187.5 8.39 8 187.6 2.62 2 196.8 2.91 2 196.9 4.16 4 197.0 5.31 5 197.1 6.4 6 197.2 7.31 7 197.3 7.28 7 197.4 5.67 5 197.5 3.02 3 262.9 3.44 3 263.0 4.8 4 263.1 6.4 6 263.2 7.21 7 263.3 6.44 6 263.4 4.49 4 263.5 2.47 2 276.8 1.4 1 276.9 2.74 2 277.0 4.19 4 277.1 5.36 5 277.2 6.03 6 277.3 6.1 6 277.4 5.46 5 277.5 4.04 4 277.6 2.16 2 304.7 2.31 2 304.8 3.79 3 304.9 6.41 6 305.0 9.31 9 305.1 11.16 11 305.2 11.29 11 305.3 9.93 9 305.4 7.47 7 305.5 4.44 4 305.6 1.7 1 322.3 0.16 0 322.4 1.5 1 322.5 4.4 4 322.6 8.62 8 322.7 15.39 15 322.8 27.54 27 322.9 45.9 45 323.0 66.43 66 323.1 83.14 83 323.2 92.95 92 323.3 94.4 94 323.4 83.98 83 323.5 59.88 59 323.6 29.37 29 323.7 5.72 5 323.8 0.0 0 332.5 0.42 0 332.6 1.71 1 332.7 4.36 4 332.8 7.93 7 332.9 11.73 11 333.0 15.05 15 333.1 17.45 17 333.2 18.85 18 333.3 18.86 18 333.4 16.41 16 333.5 11.13 11 333.6 4.83 4 333.7 0.5 0 340.4 1.2 1 340.5 3.92 3 340.6 8.09 8 340.7 13.86 13 340.8 22.88 22 340.9 37.84 37 341.0 59.04 58 341.1 81.56 81 341.2 97.33 97 341.3 100.0 99 341.4 87.38 87 341.5 61.88 61 341.6 31.55 31 341.7 7.62 7 341.8 0.0 0 350.3 1.62 1 350.4 3.03 3 350.5 4.69 4 350.6 7.19 7 350.7 12.64 12 350.8 24.1 24 350.9 42.39 42 351.0 63.09 63 351.1 79.17 79 351.2 86.76 86 351.3 85.54 85 351.4 74.36 74 351.5 52.4 52 351.6 25.44 25 351.7 4.83 4 368.6 2.04 2 368.7 3.73 3 368.8 6.79 6 368.9 11.06 11 369.0 15.55 15 369.1 19.42 19 369.2 22.58 22 369.3 24.62 24 369.4 23.76 23 369.5 18.39 18 369.6 9.98 9 369.7 2.67 2 //