ACCESSION: MSBNK-Athens_Univ-AU233803
RECORD_TITLE: Methiocarb-sulfoxide phenol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2338
CH$NAME: Methiocarb-sulfoxide phenol
CH$NAME: Phenol, 3,5-dimethyl-4-(methylsulfinyl)-
CH$NAME: 3,5-dimethyl-4-methylsulfinylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12O2S
CH$EXACT_MASS: 184.0558006
CH$SMILES: CC1=CC(O)=CC(C)=C1S(C)=O
CH$IUPAC: InChI=1S/C9H12O2S/c1-6-4-8(10)5-7(2)9(6)12(3)11/h4-5,10H,1-3H3
CH$LINK: CAS
22454-92-8
CH$LINK: PUBCHEM
CID:3029900
CH$LINK: INCHIKEY
ZHBBDQFXEDCQFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2295156
CH$LINK: COMPTOX
DTXSID20865052
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 4.641 min
AC$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 185.0618
MS$FOCUSED_ION: PRECURSOR_M/Z 185.0631
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fk9-0900000000-68b21c90ece6f7477be2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0482 C7H7O+ 1 107.0491 -8.44
109.0651 C7H9O+ 1 109.0648 2.62
121.0639 C8H9O+ 1 121.0648 -6.97
122.0716 C8H10O+ 1 122.0726 -8.25
123.0425 C7H7O2+ 1 123.0441 -12.74
123.0752 C7[13]CH10O+ 1 123.0765 -10.84
125.041 C7H9S+ 1 125.0419 -7.27
135.08 C9H11O+ 1 135.0804 -3.54
137.0047 C7H5OS+ 1 137.0056 -6.03
137.0586 C8H9O2+ 1 137.0597 -8.14
138.0663 C8H10O2+ 1 138.0675 -9.06
151.0197 C8H7OS+ 1 151.0212 -10.08
152.0273 C8H8OS+ 1 152.029 -11.23
153.0356 C8H9OS+ 1 153.0369 -8.46
154.0382 C7[13]CH9OS+ 1 154.0408 -16.53
155.0313 C8H9O[34]S+ 1 155.0332 -12.57
168.059 C9H12OS+ 1 168.0603 -8.09
169.0622 C8[13]CH12OS+ 1 169.0642 -11.95
170.0383 C8H10O2S+ 1 170.0396 -7.89
171.0412 C7[13]CH10O2S+ 1 171.0435 -13.41
172.0337 C8H10O2[34]S+ 1 172.0359 -13.04
185.0617 C9H13O2S+ 1 185.0631 -7.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
107.0482 1228 6
109.0651 1132 5
121.0639 26480 130
122.0716 137916 680
123.0425 1444 7
123.0752 11736 57
125.041 2876 14
135.08 1160 5
137.0047 1044 5
137.0586 1644 8
138.0663 2748 13
151.0197 13228 65
152.0273 26020 128
153.0356 202536 999
154.0382 14596 71
155.0313 6372 31
168.059 57808 285
169.0622 5964 29
170.0383 75508 372
171.0412 5940 29
172.0337 2680 13
185.0617 4048 19
//
