MassBank Record: MSBNK-Eawag-EA017901
ACCESSION: MSBNK-Eawag-EA017901
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 179
CH$NAME: Sulfadiazine
CH$NAME: 4-amino-N-(2-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10N4O2S
CH$EXACT_MASS: 250.0524
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
CH$LINK: CAS
68-35-9
CH$LINK: CHEBI
9328
CH$LINK: KEGG
C07658
CH$LINK: PUBCHEM
CID:5215
CH$LINK: INCHIKEY
SEEPANYCNGTZFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5026
CH$LINK: COMPTOX
DTXSID7044130
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 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
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-1900000000-8dc8c152ec6044f1c2e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0494 C6H6N+ 1 92.0495 -0.5
94.0651 C6H8N+ 1 94.0651 0.15
96.0557 C4H6N3+ 1 96.0556 0.69
108.0443 C6H6NO+ 1 108.0444 -0.37
156.0114 C6H6NO2S+ 1 156.0114 0.41
158.0017 C4H4N3O2S+ 1 158.0019 -0.91
174.0217 C6H8NO3S+ 1 174.0219 -1.38
185.082 C10H9N4+ 1 185.0822 -1.15
233.0487 C10H9N4OS+ 1 233.0492 -1.8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
92.0494 77418.6 111
94.0651 51967.4 74
96.0557 23758.8 34
108.0443 91635.5 131
156.0114 693969.6 999
158.0017 61972.7 89
174.0217 21546.7 31
185.082 10026.2 14
233.0487 37464.9 53
//