Spectrum MoNA019291 for Pantothenic acid; AIF; CE0; MS2Dec

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/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
GHOKWGTUZJEAQD-ZETCQYMHSA-N
C9H17NO5
219.110672644
O=C(O)CCN=C(O)C(O)C(C)(C)CO

Mass Spectral Metadata

NameValue
2.178297
0
C9H17NO5
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
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)
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
-6.922045469934801E-4 Da
POS_2020-06-11_V02-RCH_LC02_AIF_ChemSTD_Meister2020_OPEN.msp
positive
1.1071292169802225
0.5038762211200268
220.117950439453
[M+H]+
3.144698311116985 ppm