MassBank Record: NGA03176



 Hyrcanogenin; 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: NGA03176
RECORD_TITLE: Hyrcanogenin; 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, 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: splash10-0006-0009000000-ab72ade1e3024f4a7998 PK$NUM_PEAK: 121 PK$PEAK: m/z int. rel.int. 152.6 2.18 2 152.7 3.53 3 152.8 5.49 5 152.9 7.82 7 153.0 9.69 9 153.1 10.32 10 153.2 9.57 9 153.3 7.75 7 153.4 5.24 5 153.5 2.61 2 154.5 1.35 1 154.6 2.68 2 154.7 4.75 4 154.8 7.23 7 154.9 9.33 9 155.0 10.38 10 155.1 10.53 10 155.2 10.13 10 155.3 8.88 8 155.4 6.33 6 155.5 3.05 3 186.5 0.67 0 186.6 1.9 1 186.7 3.61 3 186.8 5.32 5 186.9 6.95 6 187.0 8.7 8 187.1 10.43 10 187.2 11.33 11 187.3 10.43 10 187.4 7.56 7 187.5 3.81 3 304.9 1.8 1 305.0 2.95 2 305.1 4.26 4 305.2 5.1 5 305.3 4.97 4 305.4 3.89 3 305.5 2.35 2 322.3 0.22 0 322.4 1.6 1 322.5 4.06 4 322.6 7.21 7 322.7 11.48 11 322.8 18.7 18 322.9 30.62 30 323.0 46.28 46 323.1 61.23 61 323.2 70.35 70 323.3 71.02 70 323.4 62.69 62 323.5 46.0 45 323.6 24.81 24 323.7 6.75 6 323.8 0.0 0 332.7 2.4 2 332.8 4.0 3 332.9 6.71 6 333.0 9.85 9 333.1 12.1 12 333.2 12.74 12 333.3 11.93 11 333.4 9.8 9 333.5 6.35 6 333.6 2.56 2 340.4 1.13 1 340.5 3.3 3 340.6 7.88 7 340.7 16.17 16 340.8 29.3 29 340.9 46.7 46 341.0 65.69 65 341.1 83.11 83 341.2 95.95 95 341.3 100.0 99 341.4 90.17 90 341.5 65.55 65 341.6 34.06 34 341.7 8.58 8 341.8 0.0 0 350.4 2.04 2 350.5 4.15 4 350.6 7.71 7 350.7 13.38 13 350.8 22.6 22 350.9 36.08 36 351.0 51.65 51 351.1 64.94 64 351.2 72.65 72 351.3 73.27 73 351.4 64.76 64 351.5 46.08 46 351.6 22.48 22 351.7 4.13 4 368.4 1.04 1 368.5 2.76 2 368.6 5.57 5 368.7 9.17 9 368.8 13.63 13 368.9 19.31 19 369.0 25.84 25 369.1 31.47 31 369.2 34.57 34 369.3 34.75 34 369.4 31.79 31 369.5 24.8 24 369.6 14.42 14 369.7 4.49 4 369.8 0.0 0 386.6 2.01 2 386.7 3.85 3 386.8 6.65 6 386.9 10.38 10 387.0 15.01 14 387.1 20.15 20 387.2 24.45 24 387.3 25.8 25 387.4 22.59 22 387.5 15.35 15 387.6 7.04 7 387.7 1.1 1 //