ACCESSION: MSBNK-Eawag-EA024506
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; 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 245
CH$NAME: N4-Acetylsulfadimethoxine
CH$NAME: N-[4-[(4,6-dimethoxy-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O5S
CH$EXACT_MASS: 352.0841
CH$SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
CH$LINK: CAS
24341-30-8
CH$LINK: PUBCHEM
CID:168167
CH$LINK: INCHIKEY
DQWIIKBKAIPUPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
147099
CH$LINK: COMPTOX
DTXSID90891444
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.0926
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914
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: splash10-1000-3900000000-adc06178e221539613da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.04
58.0288 C2H4NO+ 1 58.0287 1.89
65.0386 C5H5+ 1 65.0386 -0.1
67.0292 C3H3N2+ 1 67.0291 1.13
68.0129 C3H2NO+ 1 68.0131 -2.35
68.0368 C3H4N2+ 1 68.0369 -1.9
79.0543 C6H7+ 1 79.0542 1.56
81.0446 C4H5N2+ 1 81.0447 -1.04
84.0319 C3H4N2O+ 1 84.0318 1.5
86.0233 C3H4NO2+ 1 86.0237 -4.47
92.0495 C6H6N+ 1 92.0495 0.05
93.0334 C6H5O+ 1 93.0335 -0.66
93.0576 C6H7N+ 1 93.0573 2.79
96.0558 C4H6N3+ 1 96.0556 1.32
99.0552 C4H7N2O+ 1 99.0553 -1.3
106.065 C7H8N+ 1 106.0651 -1.47
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0395 C5H5N2O+ 1 109.0396 -1
110.0348 C4H4N3O+ 1 110.0349 -0.44
110.0603 C6H8NO+ 1 110.06 2.63
111.0557 C5H7N2O+ 1 111.0553 3.7
124.0508 C5H6N3O+ 1 124.0505 1.95
125.0584 C5H7N3O+ 1 125.0584 0.21
126.0661 C5H8N3O+ 1 126.0662 -1.02
127.0505 C5H7N2O2+ 1 127.0502 2.02
134.06 C8H8NO+ 2 134.06 -0.45
140.0454 C5H6N3O2+ 1 140.0455 -0.52
141.0532 C5H7N3O2+ 1 141.0533 -0.62
154.0611 C6H8N3O2+ 1 154.0611 -0.02
155.0689 C6H9N3O2+ 1 155.0689 -0.05
156.0767 C6H10N3O2+ 1 156.0768 -0.66
157.0482 C5H7N3O3+ 1 157.0482 0.05
172.0501 C9H6N3O+ 1 172.0505 -2.61
172.0756 C3H14N3O3S+ 3 172.075 3.26
173.0584 C9H7N3O+ 2 173.0584 0.04
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0496 4862.6 14
58.0288 6319.3 18
65.0386 291884.3 854
67.0292 14837.6 43
68.0129 7526.5 22
68.0368 3618 10
79.0543 7527.4 22
81.0446 12178.9 35
84.0319 8919.2 26
86.0233 5567.2 16
92.0495 63968.1 187
93.0334 20960.2 61
93.0576 8186.9 23
96.0558 14267.5 41
99.0552 6917.6 20
106.065 21948.2 64
108.0444 178409.6 522
109.0395 12657.8 37
110.0348 45967.4 134
110.0603 6507.8 19
111.0557 5495.9 16
124.0508 7408.5 21
125.0584 46533.6 136
126.0661 63096.3 184
127.0505 15256.7 44
134.06 161514.7 472
140.0454 30102.8 88
141.0532 24865 72
154.0611 341220.6 999
155.0689 17319.4 50
156.0767 87635.4 256
157.0482 53491.8 156
172.0501 8015.4 23
172.0756 4284.3 12
173.0584 79958.6 234
//
