Spectrum BML00994 for Folic acid

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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/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
OVBPIULPVIDEAO-LBPRGKRZSA-N
C19H19N7O6
441.13968132799994
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O

Mass Spectral Metadata

NameValue
BML00994
2016.01.19 (Created 2012.10.26)
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
CC BY-SA
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.543
441.139681
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
20 ev
N2
m/z 100-1000
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
60 C
linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
0.6 ml/min
3.998
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
2.2154649476003767
0.6648646386604554
440.1324
[M-H]-
0.012105448108909789 ppm
-5.327999929249927E-6 Da