Spectrum RP017011 for Salicylic 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
YGSDEFSMJLZEOE-UHFFFAOYSA-N
C7H6O3
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
138.03169405199998
O=C(O)C=1C=CC=CC1O

Mass Spectral Metadata

NameValue
2017.11.29
RP017011
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
138.0317
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
3.600 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
negative
0.45289710332516586
0.4122447090722338
137.0244
[M-H]-
0.1317429594515117 ppm
-1.8051999973067723E-5 Da