Spectrum PR309192 for Loganic acid (Not validated)

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
Iridoid glycosides
InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)
JNNGEAWILNVFFD-UHFFFAOYSA-N
C16H24O10
376.13694696799996
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C

Mass Spectral Metadata

NameValue
PR309192
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
376.358
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
2.77
water including 0.1% formic acid
acetonitrile including 0.1% formic acid
negative
2.672545858986191
0.740129220226201
375.1283
[M-H]-
3.654664284050324 ppm
-0.0013709679999465152 Da