ACCESSION: MSBNK-Athens_Univ-AU206304
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2063
CH$NAME: Methiocarb-sulfoxide
CH$NAME: Mesurol sulfoxide
CH$NAME: (3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO3S
CH$EXACT_MASS: 241.0772643
CH$SMILES: CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O
CH$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: CHEBI
83542
CH$LINK: PUBCHEM
CID:17521
CH$LINK: INCHIKEY
FNCMBMZOZQAWJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16568
CH$LINK: COMPTOX
DTXSID8042139
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 242.0844
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0fk9-0900000000-d1ae393419e7d50734c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0641 C8H9O+ 1 121.0648 -5.8
122.072 C8H10O+ 1 122.0726 -5.18
123.0433 C7H7O2+ 1 123.0441 -6.29
123.0753 C7[13]CH10O+ 1 123.076 -5.69
125.041 C7H9S+ 2 125.0419 -7.23
137.0589 C8H9O2+ 1 137.0597 -5.55
138.0662 C8H10O2+ 1 138.0675 -9.7
151.0199 C8H7OS+ 1 151.0212 -8.6
152.0278 C8H8OS+ 1 152.029 -7.89
153.0359 C8H9OS+ 2 153.0369 -6.24
154.0389 C7[13]CH9OS+ 2 154.0399 -6.49
155.0318 C8H9O[34]S+ 2 155.0338 -12.9
168.0593 C9H12OS+ 1 168.0603 -5.94
169.0625 C8[13]CH12OS+ 1 169.0634 -5.32
170.0387 C8H10O2S+ 2 170.0396 -5.2
171.0417 C7[13]CH10O2S+ 1 171.0427 -5.85
172.0346 C8H10O2[34]S+ 1 172.0369 -13.37
185.062 C9H13O2S+ 1 185.0631 -5.72
186.0653 C8[13]CH13O2S+ 1 186.0662 -4.84
187.0595 C9H13O2[34]S+ 1 187.0605 -5.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
121.0641 68204 98
122.072 503436 722
123.0433 4220 6
123.0753 37572 53
125.041 4376 6
137.0589 3700 5
138.0662 8832 12
151.0199 21480 31
152.0278 63284 91
153.0359 696044 999
154.0389 40604 58
155.0318 16604 23
168.0593 265564 381
169.0625 20812 29
170.0387 360736 517
171.0417 29232 42
172.0346 11080 16
185.062 36936 53
186.0653 4068 5
187.0595 1724 2
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