ACCESSION: MSBNK-Athens_Univ-AU233806
RECORD_TITLE: Methiocarb-sulfoxide phenol; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.2 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 Ramp 17.5-26.2 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$CHROMATOGRAPHY: RETENTION_TIME 4.636 min
AC$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 185.0621
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$SPLASH: splash10-00di-0900000000-8f8fca20f7ae5cc8f96a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
44.9795 CHS+ 1 44.9793 3.66
77.0383 C6H5+ 1 77.0386 -4.05
79.0535 C6H7+ 1 79.0542 -8.72
91.0546 C7H7+ 1 91.0542 3.92
93.0695 C7H9+ 1 93.0699 -4.06
95.0496 C6H7O+ 1 95.0491 5.29
103.0547 C8H7+ 1 103.0542 4.87
107.0499 C7H7O+ 2 107.0491 6.76
108.0547 C6[13]CH7O+ 1 108.053 15.13
109.0656 C7H9O+ 2 109.0648 7.16
121.0644 C8H9O+ 1 121.0648 -3.3
122.0723 C8H10O+ 1 122.0726 -2.22
123.0757 C7[13]CH10O+ 1 123.0765 -6.53
136.0875 C9H12O+ 1 136.0883 -5.29
137.0591 C8H9O2+ 1 137.0597 -4.69
138.0661 C8H10O2+ 1 138.0675 -10.38
151.0205 C8H7OS+ 1 151.0212 -4.97
152.0279 C8H8OS+ 1 152.029 -7.7
153.036 C8H9OS+ 1 153.0369 -5.33
154.039 C7[13]CH9OS+ 1 154.0408 -11.29
155.0314 C8H9O[34]S+ 1 155.0332 -11.48
168.0592 C9H12OS+ 1 168.0603 -6.85
169.0624 C8[13]CH12OS+ 1 169.0642 -10.74
170.0385 C8H10O2S+ 1 170.0396 -6.31
171.0414 C7[13]CH10O2S+ 1 171.0435 -12.27
172.0351 C8H10O2[34]S+ 1 172.0359 -4.84
185.062 C9H13O2S+ 1 185.0631 -5.62
186.0651 C8[13]CH13O2S+ 1 186.067 -10.1
187.0589 C9H13O2[34]S+ 1 187.0594 -2.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
44.9795 1736 6
77.0383 1452 5
79.0535 2836 11
91.0546 5124 19
93.0695 1888 7
95.0496 4444 17
103.0547 2728 10
107.0499 13272 51
108.0547 1300 5
109.0656 6172 23
121.0644 22804 88
122.0723 185620 721
123.0757 12264 47
136.0875 2916 11
137.0591 1764 6
138.0661 3972 15
151.0205 2436 9
152.0279 17052 66
153.036 118812 461
154.039 9912 38
155.0314 3404 13
168.0592 166852 648
169.0624 13492 52
170.0385 256924 999
171.0414 20020 77
172.0351 7676 29
185.062 191028 742
186.0651 18928 73
187.0589 6216 24
//
