Spectrum FiehnHILIC001326 for Methotrexate

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
FBOZXECLQNJBKD-ZDUSSCGKSA-N
C20H22N8O5
454.171315804
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
7.669833
negative
HCD (NCE 20-30-40%)
1481
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.5625368986658037
0.4689198678815926
453.1634
[M-H]-
1.4118615934168262 ppm
-6.398040000021865E-4 Da