ACCESSION: MSBNK-Eawag-EQ01143305
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11433
CH$NAME: Metolachlor-TP SYN542490
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO6S
CH$EXACT_MASS: 343.1090
CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O
CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21)
CH$LINK: INCHIKEY
PJFBPRJNNJJYAR-UHFFFAOYSA-N
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min
MS$FOCUSED_ION: BASE_PEAK 344.1159
MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-00di-0900000000-283cc567f5321f2adae5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -0.83
105.0699 C8H9+ 1 105.0699 0.54
106.0653 C7H8N+ 2 106.0651 1.72
107.073 C7H9N+ 1 107.073 0.92
108.0808 C7H10N+ 1 108.0808 0.05
117.0572 C8H7N+ 1 117.0573 -0.56
118.0651 C8H8N+ 1 118.0651 0.04
120.0806 C8H10N+ 1 120.0808 -1.16
128.0624 C10H8+ 1 128.0621 2.95
129.0698 C10H9+ 1 129.0699 -0.49
130.0649 C9H8N+ 1 130.0651 -1.4
131.073 C9H9N+ 1 131.073 0.02
132.0808 C9H10N+ 2 132.0808 0.26
134.0964 C9H12N+ 1 134.0964 -0.52
144.0811 C10H10N+ 2 144.0808 2.38
145.0885 C10H11N+ 1 145.0886 -0.35
146.0963 C10H12N+ 1 146.0964 -0.75
148.1122 C10H14N+ 2 148.1121 1.04
154.0652 C11H8N+ 2 154.0651 0.22
156.0807 C11H10N+ 1 156.0808 -0.72
157.0887 C11H11N+ 2 157.0886 0.47
158.097 C5H18O3S+ 2 158.0971 -0.98
160.0756 C10H10NO+ 2 160.0757 -0.47
160.1118 C11H14N+ 1 160.1121 -1.86
162.092 C4H18O4S+ 2 162.092 -0.08
170.0966 C12H12N+ 2 170.0964 1.17
171.1044 C12H13N+ 2 171.1043 0.73
172.1121 C12H14N+ 2 172.1121 0.39
173.0833 C11H11NO+ 1 173.0835 -1.13
174.0913 C11H12NO+ 2 174.0913 -0.41
175.0992 C11H13NO+ 2 175.0992 0.05
188.1072 C12H14NO+ 2 188.107 0.98
198.091 C13H12NO+ 1 198.0913 -1.77
210.058 C10H12NO2S+ 1 210.0583 -1.69
214.1226 C14H16NO+ 2 214.1226 -0.3
216.1012 C13H14NO2+ 1 216.1019 -3.06
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
73.0647 4489088 186
105.0699 3440097.8 142
106.0653 2143196.5 88
107.073 1008749.2 41
108.0808 2179953.2 90
117.0572 1114925 46
118.0651 2036544.6 84
120.0806 2963508.2 123
128.0624 487055.1 20
129.0698 5652810 234
130.0649 1303820.4 54
131.073 5109521.5 212
132.0808 9068670 376
134.0964 1680527.9 69
144.0811 2123300.8 88
145.0885 2700044.5 112
146.0963 6831294 283
148.1122 4153088.5 172
154.0652 1050799.8 43
156.0807 13123078 544
157.0887 3108790.8 129
158.097 1505582 62
160.0756 10444070 433
160.1118 4016326.5 166
162.092 847357.6 35
170.0966 5093200 211
171.1044 1633326 67
172.1121 24065076 999
173.0833 3732658 154
174.0913 17626210 731
175.0992 2436526.8 101
188.1072 5894602.5 244
198.091 1864833.2 77
210.058 452083.1 18
214.1226 4854339.5 201
216.1012 2851591.8 118
//
