ACCESSION: EA024506
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 147099
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0496 1 C3H6N+ 56.0495 2.04
  58.0288 1 C2H4NO+ 58.0287 1.89
  65.0386 1 C5H5+ 65.0386 -0.1
  67.0292 1 C3H3N2+ 67.0291 1.13
  68.0129 1 C3H2NO+ 68.0131 -2.35
  68.0368 1 C3H4N2+ 68.0369 -1.9
  79.0543 1 C6H7+ 79.0542 1.56
  81.0446 1 C4H5N2+ 81.0447 -1.04
  84.0319 1 C3H4N2O+ 84.0318 1.5
  86.0233 1 C3H4NO2+ 86.0237 -4.47
  92.0495 1 C6H6N+ 92.0495 0.05
  93.0334 1 C6H5O+ 93.0335 -0.66
  93.0576 1 C6H7N+ 93.0573 2.79
  96.0558 1 C4H6N3+ 96.0556 1.32
  99.0552 1 C4H7N2O+ 99.0553 -1.3
  106.065 1 C7H8N+ 106.0651 -1.47
  108.0444 1 C6H6NO+ 108.0444 -0.28
  109.0395 1 C5H5N2O+ 109.0396 -1
  110.0348 1 C4H4N3O+ 110.0349 -0.44
  110.0603 1 C6H8NO+ 110.06 2.63
  111.0557 1 C5H7N2O+ 111.0553 3.7
  124.0508 1 C5H6N3O+ 124.0505 1.95
  125.0584 1 C5H7N3O+ 125.0584 0.21
  126.0661 1 C5H8N3O+ 126.0662 -1.02
  127.0505 1 C5H7N2O2+ 127.0502 2.02
  134.06 1 C8H8NO+ 134.06 -0.45
  140.0454 1 C5H6N3O2+ 140.0455 -0.52
  141.0532 1 C5H7N3O2+ 141.0533 -0.62
  154.0611 1 C6H8N3O2+ 154.0611 -0.02
  155.0689 1 C6H9N3O2+ 155.0689 -0.05
  156.0767 1 C6H10N3O2+ 156.0768 -0.66
  157.0482 1 C5H7N3O3+ 157.0482 0.05
  172.0501 1 C9H6N3O+ 172.0505 -2.61
  172.0756 1 C3H14N3O3S+ 172.075 3.26
  173.0584 1 C9H7N3O+ 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
