Spectrum MoNA010481 for Betaine; CE30

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
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
KWIUHFFTVRNATP-UHFFFAOYSA-N
C5H11NO2
117.078978592
O=C([O-])C[N+](C)(C)C

Mass Spectral Metadata

NameValue
7.411124 minutes
0.3ml/min
AIF
KI GIAR zic-HILIC Pos v0.92.msp.txt
10
Ipputa Tada, Hiroshi Tsugawa, Isabel Meister, Pei Zhang, Rie Shu, Riho Katsumi, Craig E. Wheelock, Masanori Arita, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
Merck SeQuant ZIC HILIC (2.1 x 100 mm, 3.5 µm particle size) with Merck SeQuant ZIC HILIC Guard column (2.1 mm x 2 mm, 3.5 µm particle size)
5/95 at 0-1.5 min, 60/40 at 12-14 min, 75/25 at 14.2-17 min; 5/95 at 18-25 min
water with 0.1% formic acid (pH2.7)
acetonitrile with 0.1% formic acid
DDA QTOF
DI (direct infusion)
0.6536850054603482
0.4715340578405597
118.08625793457
[M+H]+
5.848753632125834 ppm
-6.906574299989643E-4 Da