Spectrum PR311101 for Carboline metabolite (C26H26N2O8)

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
Carbolines
InChI=1S/C26H26N2O8/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(32)18(14)25-34-22-21(31)20(30)17(10-29)33-26(22)36-24(11)35-25/h2-6,9,11,17,20-22,24-27,29-31H,1,7-8,10H2
QBVLOMJKKLVAPJ-UHFFFAOYSA-N
C26H26N2O8
494.168915792
O=C1C2=C(C=C3C=4NC=5C=CC=CC5C4CCN13)C(C=C)C6OC2OC7C(O6)OC(CO)C(O)C7O

Mass Spectral Metadata

NameValue
PR311101
2019.03.28
Annotation level-3
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]
494.5
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)
5.46
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
water including 0.1% formic acid
acetonitrile including 0.1% formic acid
positive
2.6968887446766203
0.915926179404166
495.1773
[M+H]+
0.8364842249334572 ppm
4.14207999995142E-4 Da