Spectrum PR309203 for Coumaroyl + C6H9O8 (isomer of 843, 844, 845)

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
Glucuronic acid derivatives
C15H16O10
356.07434671199997
O=C(O)C(O)C(O)C(O)C(OC(=O)C=CC1=CC=C(O)C=C1)C(=O)O
InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)/b6-3+
LWEUFDJHDOPWFE-ZZXKWVIFSA-N

Mass Spectral Metadata

NameValue
PR309203
2019.03.28
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
CC BY-SA NC
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
356.283
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
3.11
water including 0.1% formic acid
acetonitrile including 0.1% formic acid
negative
1.947665836869766
0.7837983921995343
355.066
[M-H]-
3.015529507192015 ppm
-0.0010707120000006398 Da