Spectrum MoNA019666 for Pantothenic acid; 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/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
219.11067264399998
O=C(O)CCN=C(O)C(O)C(C)(C)CO

Mass Spectral Metadata

NameValue
2.28
POS_2020-06-11_V01_RCH_LC02_tDDA_ChemSTD_Meister2020_OPEN.msp
20
C9H17NO5
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
positive
2.8332969625498228
0.8330292672297656
220.117950439453
[M+H]+
3.144698310987865 ppm
-6.922045469650584E-4 Da