Spectrum NA002063 for Bergapten/Heraclin

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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/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
BGEBZHIAGXMEMV-UHFFFAOYSA-N
C12H8O4
216.042258736
O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1

Mass Spectral Metadata

NameValue
NA002063
2019.07.31
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
216.0423
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
105 % (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
9.930 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
2.5621006881716957
0.7043408941176567
217.0495
[M+H]+
3.357464541560526 ppm
-7.287360000134413E-4 Da