Spectrum MoNA019946 for Pantothenol; LC-tDDA; CE20

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/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
SNPLKNRPJHDVJA-ZETCQYMHSA-N
C9H19NO4
205.13140808799997
OC(=NCCCO)C(O)C(C)(C)CO

Mass Spectral Metadata

NameValue
CC-BY
2.2
20
C9H19NO4
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
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
2.6107959558926463
0.7921496305907324
206.138687133789
[M+H]+
3.3518900337146293 ppm
-6.909542109667655E-4 Da