Name | Value |
---|---|
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) | |
WHKUVVPPKQRRBV-UHFFFAOYSA-N | |
C9H9ClO3 | |
200.024021828 | |
O=C(O)COC1=CC=C(Cl)C=C1C |
External Identifier | Value |
---|---|
94-74-6 | |
50099 | |
7204 | |
6935 |
Name | Value |
---|---|
EA026152 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
200.024 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
15 % (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 | |
9.5 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 | |
negative | |
0.7673043840052058 | |
0.6984305490842804 | |
199.0167 | |
[M-H]- | |
0.2302721330719946 ppm | |
-4.582800002594922E-5 Da |