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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 480.6475
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: CHEMSPIDER 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
//

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