ACCESSION: MSBNK-Eawag-EA295311
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 2953
CH$NAME: Methiocarb-sulfoxide
CH$NAME: Mesurol sulfoxide
CH$NAME: (3,5-dimethyl-4-methylsulfinyl-phenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO3S
CH$EXACT_MASS: 241.0773
CH$SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
CH$IUPAC: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS
2635-10-1
CH$LINK: PUBCHEM
CID:17521
CH$LINK: INCHIKEY
FNCMBMZOZQAWJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16568
CH$LINK: COMPTOX
DTXSID8042139
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.0846
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845
MS$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$SPLASH: splash10-00di-0900000000-508266b8208c109e17db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0383 C6H5+ 1 77.0386 -3.07
79.0541 C6H7+ 1 79.0542 -1.35
91.0542 C7H7+ 1 91.0542 -0.62
93.0697 C7H9+ 1 93.0699 -1.36
103.0542 C8H7+ 1 103.0542 0.23
107.0491 C7H7O+ 1 107.0491 -0.01
108.0566 C7H8O+ 1 108.057 -3.67
109.0648 C7H9O+ 1 109.0648 0.35
121.0648 C8H9O+ 1 121.0648 -0.09
122.0726 C8H10O+ 1 122.0726 -0.05
123.0803 C8H11O+ 1 123.0804 -1.47
135.0802 C9H11O+ 1 135.0804 -1.64
136.0882 C9H12O+ 1 136.0883 -0.19
137.0596 C8H9O2+ 1 137.0597 -0.55
138.0676 C8H10O2+ 1 138.0675 0.14
139.0576 C8H11S+ 1 139.0576 -0.06
141.0368 C7H9OS+ 1 141.0369 -0.3
152.029 C8H8OS+ 1 152.029 -0.31
153.0368 C8H9OS+ 1 153.0369 -0.21
168.0603 C9H12OS+ 1 168.0603 0.02
169.0311 C8H9O2S+ 1 169.0318 -4.12
170.0396 C8H10O2S+ 1 170.0396 -0.07
185.063 C9H13O2S+ 1 185.0631 -0.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
77.0383 28105.7 1
79.0541 32150.9 1
91.0542 51391.3 3
93.0697 37107.6 2
103.0542 44178.5 2
107.0491 518126 30
108.0566 29481 1
109.0648 117338.7 6
121.0648 872063.7 51
122.0726 11070176.2 658
123.0803 48069.4 2
135.0802 25524.4 1
136.0882 157138.5 9
137.0596 84183.5 5
138.0676 291713.1 17
139.0576 32140.9 1
141.0368 70712.3 4
152.029 382837.9 22
153.0368 1992880 118
168.0603 10791701.1 641
169.0311 30292.9 1
170.0396 16803425.4 999
185.063 9148179 543
//
