Name | Value |
---|---|
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 | |
IRCMYGHHKLLGHV-UHFFFAOYSA-N | |
C13H18O5S | |
286.087494676 | |
O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C |
External Identifier | Value |
---|---|
26225-79-6 | |
33360 | |
30816 |
Name | Value |
---|---|
EA011704 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
286.0869 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
45 % (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 | |
10.0 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 | |
2.079512009582474 | |
0.6240649405618671 | |
287.0948 | |
[M+H]+ | |
2.3151795155653123 ppm | |
-6.646759999853202E-4 Da |