Spectrum PS125301 for Calciferol

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Vitamin
396.339
C28H44O
396.339216028
OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
MECHNRXZTMCUDQ-RKHKHRCZSA-N

Mass Spectral Metadata

NameValue
PS125301
TQD, Waters
Flow-injection QqQ/MS
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M+H]+
MS2
positive
0.8868790075509072
0.6397479730311098
397.62
[M+H]+
686.1173281021943 ppm
0.27281397199999446 Da