Spectrum MoNA018334 for Butyryl-carnitine; AIF; CE0; CorrDec

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/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
QWYFHHGCZUCMBN-SECBINFHSA-N
C11H21NO4
231.147058152
O=C([O-])CC(OC(=O)CCC)C[N+](C)(C)C

Mass Spectral Metadata

NameValue
ESI
AIF
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)
3.367249
0
C11H21NO4
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
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
0.3ml/min
water with 0.1% formic acid (pH2.7)
acetonitrile with 0.1% formic acid
POS_2020-06-11_V02-RCH_LC02_AIF_ChemSTD_Meister2020_OPEN.msp
positive
0.576246835502594
0.41567422595377534
232.154342651367
[M+H]+
2.952779711903783 ppm
-6.855006330113156E-4 Da