MassBank Record: NGA03943



 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03943
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-0000900000-0e2023bf3ba517ca5ed4 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 158.5 1.41 1 158.6 3.18 3 158.7 6.12 6 158.8 8.96 8 158.9 9.62 9 159.0 7.58 7 318.6 2.2 2 318.7 3.46 3 318.8 4.92 4 318.9 6.15 6 319.0 6.52 6 319.1 5.87 5 319.2 4.98 4 319.3 4.57 4 319.4 4.27 4 319.5 3.26 3 478.1 1.23 1 478.2 2.35 2 478.3 3.98 3 478.4 6.91 6 478.5 11.13 11 478.6 16.73 16 478.7 25.5 25 478.8 40.37 40 478.9 60.7 60 479.0 79.63 79 479.1 90.08 89 479.2 93.35 93 479.3 96.47 96 479.4 99.99 99 479.5 93.87 93 479.6 70.22 70 479.7 36.1 36 479.8 8.12 8 479.9 0.01 0 524.7 1.82 1 524.8 3.59 3 524.9 5.9 5 525.0 7.46 7 525.1 7.01 7 525.2 4.95 4 525.3 3.65 3 525.4 4.94 4 525.5 7.33 7 525.6 7.51 7 525.7 4.64 4 525.8 1.19 1 //