Spectrum MoNA020028 for Palmitoyl-carnitine; LC-tDDA; CE40

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/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1
XOMRRQXKHMYMOC-OAQYLSRUSA-N
C23H45NO4
399.33485892000004
O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C

Mass Spectral Metadata

NameValue
2.41
40
C23H45NO4
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
ESI
DDA
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
0.3ml/min
water with 0.1% formic acid (pH2.7)
acetonitrile with 0.1% formic acid
POS_2020-06-11_V01_RCH_LC02_tDDA_ChemSTD_Meister2020_OPEN.msp
positive
0.7753617925738617
0.4327376558572962
400.342132568359
[M+H]+
1.7393913465976414 ppm
-6.963516410678494E-4 Da