Spectrum NA001690 for 4-Phenyl-3-buten-2-one

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/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
BWHOZHOGCMHOBV-BQYQJAHWSA-N
C10H10O
146.07316494
O=C(C=CC=1C=CC=CC1)C

Mass Spectral Metadata

NameValue
2019.07.31
CID
75 % (nominal)
15000
Kinetex Evo C18 2.6 um 50 x 2.1 mm
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
300 uL/min
9.421 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.12.0
positive
0.19453012772697098
0.12086836418111045
147.0804
[M+H]+
4.996858860874467 ppm
-7.349400000009609E-4 Da
NA001690
Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
CC BY
Copyright (C) 2019
146.0732
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI