Spectrum PR310832 for Phytosphingosine (not validated, isomer of 1696)

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
Lipids
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3
AERBNCYCJBRYDG-UHFFFAOYSA-N
C18H39NO3
317.292994108
OCC(N)C(O)C(O)CCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
PR310832
2019.03.28
Annotation level-2
LC-ESI-QTOF
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]
317.514
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
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
7.96
water including 0.1% formic acid
acetonitrile including 0.1% formic acid
positive
0.5375444124735402
0.775512658133148
318.2994
[M+H]+
4.913952084185657 ppm
-0.001564108000025044 Da