ACCESSION: MSBNK-Athens_Univ-AU233804
RECORD_TITLE: Methiocarb-sulfoxide phenol; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.643 min
AC$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 185.062
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$SPLASH: splash10-0uk9-0900000000-460066e5999424bc6b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0488 C7H7O+ 1 107.0491 -3.07
109.0643 C7H9O+ 1 109.0648 -4.66
119.0469 C8H7O+ 1 119.0491 -19
120.0541 C8H8O+ 1 120.057 -24.26
121.0639 C8H9O+ 1 121.0648 -7.21
122.0712 C8H10O+ 1 122.0726 -11.58
123.0257 C7H7S+ 1 123.0263 -5.03
123.0424 C7H7O2+ 1 123.0441 -13.12
123.0745 C7[13]CH10O+ 1 123.0765 -16.22
124.0332 C7H8S+ 1 124.0341 -7.44
125.0406 C7H9S+ 1 125.0419 -10.66
133.0099 C8H5S+ 1 133.0106 -5.92
134.0155 C8H6S+ 1 134.0185 -22.19
135.0245 C8H7S+ 1 135.0263 -13.63
135.0787 C9H11O+ 1 135.0804 -12.81
137.0043 C7H5OS+ 1 137.0056 -9.54
137.0587 C8H9O2+ 1 137.0597 -7.53
138.0121 C7H6OS+ 1 138.0134 -8.97
138.0651 C8H10O2+ 1 138.0675 -17.59
150.0117 C8H6OS+ 1 150.0134 -11.17
151.0197 C8H7OS+ 1 151.0212 -10.33
152.0268 C8H8OS+ 1 152.029 -14.68
153.0354 C8H9OS+ 1 153.0369 -9.85
154.0392 C7[13]CH9OS+ 1 154.0408 -10.03
155.0325 C8H9O[34]S+ 1 155.0332 -4.85
168.0588 C9H12OS+ 1 168.0603 -9.41
169.0626 C8[13]CH12OS+ 1 169.0642 -9.68
170.0379 C8H10O2S+ 1 170.0396 -10.19
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
107.0488 1032 21
109.0643 764 15
119.0469 548 11
120.0541 484 9
121.0639 17108 350
122.0712 23272 477
123.0257 712 14
123.0424 1108 22
123.0745 2532 51
124.0332 340 6
125.0406 1712 35
133.0099 448 9
134.0155 344 7
135.0245 1004 20
135.0787 492 10
137.0043 1920 39
137.0587 864 17
138.0121 1504 30
138.0651 616 12
150.0117 376 7
151.0197 17272 354
152.0268 8484 173
153.0354 48720 999
154.0392 3992 81
155.0325 1376 28
168.0588 3552 72
169.0626 308 6
170.0379 3540 72
//
