ACCESSION: MSBNK-Athens_Univ-AU206305
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 242.0841
MS$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$SPLASH: splash10-0uk9-0900000000-45f30244e251a8bf9a90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0487 C7H7O+ 1 107.0491 -4.25
109.064 C7H9O+ 1 109.0648 -6.82
121.0641 C8H9O+ 1 121.0648 -5.8
122.0718 C8H10O+ 1 122.0726 -6.43
123.0247 C7H7S+ 2 123.0263 -13.21
123.0428 C7H7O2+ 1 123.0441 -10.45
123.0753 C7[13]CH10O+ 1 123.076 -5.69
125.041 C7H9S+ 2 125.0419 -7.71
135.0246 C8H7S+ 2 135.0263 -12.44
135.0789 C9H11O+ 1 135.0804 -11.5
137.0044 C7H5OS+ 2 137.0056 -8.69
137.0579 C8H9O2+ 1 137.0597 -13.52
138.0119 C7H6OS+ 2 138.0134 -10.81
138.0663 C8H10O2+ 1 138.0675 -9.11
151.0198 C8H7OS+ 2 151.0212 -9.2
152.0275 C8H8OS+ 2 152.029 -9.87
153.0357 C8H9OS+ 2 153.0369 -7.51
154.0389 C7[13]CH9OS+ 2 154.0399 -6.49
155.0318 C8H9O[34]S+ 2 155.0338 -12.9
168.059 C9H12OS+ 1 168.0603 -8.1
169.0625 C8[13]CH12OS+ 1 169.0634 -5.32
170.0384 C8H10O2S+ 2 170.0396 -7.08
171.042 C7[13]CH10O2S+ 1 171.0435 -8.54
172.0349 C8H10O2[34]S+ 1 172.0359 -5.89
185.0622 C9H13O2S+ 1 185.0631 -4.86
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
107.0487 3616 10
109.064 5408 16
121.0641 63112 189
122.0718 157768 473
123.0247 2312 6
123.0428 3924 11
123.0753 14496 43
125.041 5768 17
135.0246 2184 6
135.0789 1804 5
137.0044 3236 9
137.0579 3188 9
138.0119 2176 6
138.0663 2308 6
151.0198 42528 128
152.0275 38664 116
153.0357 332908 999
154.0389 23968 72
155.0318 9436 28
168.059 32032 96
169.0625 3232 9
170.0384 36400 109
171.042 3264 9
172.0349 2128 6
185.0622 1792 5
//
