MassBank Record: NGA03944



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

ACCESSION: NGA03944
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-004i-0704900000-b07e3514b46ef1a11771 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 114.8 1.14 1 114.9 3.48 3 115.0 7.03 7 115.1 9.3 9 115.2 8.13 8 115.3 4.45 4 158.2 0.21 0 158.3 1.23 1 158.4 5.16 5 158.5 13.91 13 158.6 25.98 25 158.7 39.09 39 158.8 51.22 51 158.9 59.0 58 159.0 59.47 59 159.1 55.78 55 159.2 54.03 53 159.3 52.12 52 159.4 41.26 41 159.5 21.36 21 159.6 3.8 3 300.4 0.79 0 300.5 2.4 2 300.6 6.6 6 300.7 11.77 11 300.8 15.1 15 300.9 14.54 14 301.0 10.79 10 318.4 0.56 0 318.5 4.14 4 318.6 11.51 11 318.7 20.98 20 318.8 29.37 29 318.9 34.47 34 319.0 35.63 35 319.1 32.79 32 319.2 26.47 26 319.3 18.75 18 319.4 12.31 12 319.5 8.14 8 319.6 5.38 5 319.7 2.71 2 478.4 0.62 0 478.5 1.99 1 478.6 5.42 5 478.7 12.83 12 478.8 24.49 24 478.9 41.82 41 479.0 65.01 64 479.1 87.7 87 479.2 99.95 99 479.3 97.91 97 479.4 84.97 84 479.5 64.34 64 479.6 38.51 38 479.7 14.73 14 479.8 1.74 1 //