Spectrum MoNA019985 for Dopamine; LC-tDDA; CE10

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/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
VYFYYTLLBUKUHU-UHFFFAOYSA-N
C8H11NO2
153.078978592
OC1=CC=C(C=C1O)CCN

Mass Spectral Metadata

NameValue
8.49
ESI
DDA
10
C8H11NO2
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
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
0.8252714379452601
0.5127699748896349
154.08625793457
[M+H]+
4.482277908859593 ppm
-6.906574299989643E-4 Da