Spectrum PR309375 for Caffeic acid hexoside

Rating: (*)(*)(*)(*)(*)

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
Caffeic acid and derivatives
C15H18O9
342.095082156
O=C(OC1OC(CO)C(O)C(O)C1O)C=CC2=CC=C(O)C(O)=C2
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+
WQSDYZZEIBAPIN-DUXPYHPUSA-N

Mass Spectral Metadata

NameValue
CC BY-SA NC
PR309375
2019.03.28
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
Annotation level-3
342.3
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
LC-ESI-QTOF
MS2
6V
800/h
450 C
ESI
+3.00 kV
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
40 C
A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
2.67
water including 0.1% formic acid
acetonitrile including 0.1% formic acid
negative
1.196944378958872
0.6151077322557551
341.0871
[M-H]-
2.0703099002523517 ppm
-7.06155999978364E-4 Da