ACCESSION: MSBNK-Eawag-EA012805
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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 128
CH$NAME: Metsulfuron-methyl
CH$NAME: 2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N5O6S
CH$EXACT_MASS: 381.0743
CH$SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
CH$LINK: CAS
74223-64-6
CH$LINK: KEGG
C10946
CH$LINK: PUBCHEM
CID:52999
CH$LINK: INCHIKEY
RSMUVYRMZCOLBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
47883
CH$LINK: COMPTOX
DTXSID6023864
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 382.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816
MS$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$SPLASH: splash10-014i-2900000000-a98baa763ca900031b63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
57.0447 C2H5N2+ 1 57.0447 -0.08
58.0287 C2H4NO+ 1 58.0287 -0.18
69.0084 C2HN2O+ 1 69.0083 0.3
77.0386 C6H5+ 1 77.0386 0.82
79.0542 C6H7+ 1 79.0542 -0.08
83.0241 C3H3N2O+ 1 83.024 0.85
90.0339 C6H4N+ 1 90.0338 0.49
95.0492 C6H7O+ 1 95.0491 0.51
100.0509 C3H6N3O+ 1 100.0505 3.72
105.0332 C7H5O+ 1 105.0335 -2.68
105.0448 C6H5N2+ 1 105.0447 0.81
107.0494 C7H7O+ 1 107.0491 2.23
120.0205 C7H4O2+ 1 120.0206 -0.84
120.0447 C7H6NO+ 1 120.0444 2.33
130.04 C7H4N3+ 1 130.04 -0.18
135.0442 C8H7O2+ 1 135.0441 0.85
141.0771 C5H9N4O+ 1 141.0771 0.44
146.0236 H8N3O4S+ 3 146.023 4.22
167.0565 C6H7N4O2+ 2 167.0564 0.59
184.007 C7H6NO3S+ 1 184.0063 3.8
199.0059 C8H7O4S+ 2 199.006 -0.43
209.9856 C8H4NO4S+ 1 209.9856 0.4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0495 48761 88
57.0447 5545.6 10
58.0287 22358.3 40
69.0084 29808.3 54
77.0386 34755 63
79.0542 9417 17
83.0241 60726.1 110
90.0339 10917 19
95.0492 4584.7 8
100.0509 3803.6 6
105.0332 4128.4 7
105.0448 11520.3 21
107.0494 4656.6 8
120.0205 6854.5 12
120.0447 6413.5 11
130.04 4541.9 8
135.0442 221376.5 403
141.0771 72809.6 132
146.0236 20575.8 37
167.0565 547662.4 999
184.007 9229.9 16
199.0059 61298.5 111
209.9856 18092.7 33
//
