Name | Value |
---|---|
InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3 | |
QCDQDISRALTLNQ-UHFFFAOYSA-N | |
C8H12N2O2S | |
200.061948624 | |
O=S(=O)(NC=1C=CC=CC1)N(C)C |
External Identifier | Value |
---|---|
4710-17-2 | |
78441 | |
70809 |
Name | Value |
---|---|
EA029604 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
200.0619 | |
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 | |
6.3 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 | |
1.351828473157959 | |
0.5440157976450706 | |
201.0692 | |
[M+H]+ | |
3.574013324770777 ppm | |
-7.186240000010002E-4 Da |