Name | Value |
---|---|
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) | |
MQOBSOSZFYZQOK-UHFFFAOYSA-N | |
C17H15ClO4 | |
318.06588664000003 | |
O=C(O)C(OC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2)(C)C |
External Identifier | Value |
---|---|
42017-89-0 | |
64929 | |
58457 |
Name | Value |
---|---|
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
EA033701 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
318.0659 | |
MS2 | |
ESI | |
CID | |
35 % (nominal) | |
7500 | |
XBridge C18 3.5um, 2.1x50mm, Waters | |
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | |
200 ul/min | |
12.6 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
Spline | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 1.3.1 | |
positive | |
0.06200049357988964 | |
0.05643528132664094 | |
319.0732 | |
[M+H]+ | |
2.057960367856568 ppm | |
-6.566400000451722E-4 Da |