ACCESSION: MSBNK-Eawag-EQ01143304
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0229-0930000000-44f51c7879b7008a14d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.31
105.0702 C8H9+ 1 105.0699 3.16
106.0652 C7H8N+ 1 106.0651 0.28
108.0809 C7H10N+ 2 108.0808 1.46
118.0652 C8H8N+ 1 118.0651 0.29
120.0806 C8H10N+ 1 120.0808 -1.1
129.0696 C10H9+ 1 129.0699 -2.39
131.0729 C9H9N+ 1 131.073 -0.56
132.0807 C9H10N+ 1 132.0808 -0.32
134.0603 C8H8NO+ 2 134.06 1.71
134.0964 C9H12N+ 1 134.0964 -0.41
144.0807 C10H10N+ 1 144.0808 -0.48
145.0885 C10H11N+ 1 145.0886 -0.78
146.0963 C10H12N+ 1 146.0964 -0.65
148.1119 C10H14N+ 1 148.1121 -1.02
150.0915 C9H12NO+ 2 150.0913 0.82
156.0808 C11H10N+ 2 156.0808 -0.03
157.0888 C11H11N+ 2 157.0886 1.15
160.0758 C10H10NO+ 2 160.0757 0.48
160.1119 C11H14N+ 1 160.1121 -1.29
170.0268 C7H8NO2S+ 1 170.027 -1.06
170.0962 C12H12N+ 1 170.0964 -1.07
171.1041 C12H13N+ 1 171.1043 -1.14
172.112 C12H14N+ 2 172.1121 -0.32
173.0836 C11H11NO+ 2 173.0835 0.54
174.0913 C11H12NO+ 2 174.0913 0.03
175.0992 C11H13NO+ 2 175.0992 -0.04
178.0692 C10H12NS+ 1 178.0685 3.73
188.107 C12H14NO+ 2 188.107 0.01
190.1222 C12H16NO+ 1 190.1226 -2.21
198.0914 C13H12NO+ 2 198.0913 0.23
210.0579 C10H12NO2S+ 1 210.0583 -1.99
214.1226 C14H16NO+ 2 214.1226 -0.09
216.102 C13H14NO2+ 2 216.1019 0.26
232.1335 C14H18NO2+ 1 232.1332 1.21
246.1118 C14H16NO3+ 1 246.1125 -2.58
252.0689 C12H14NO3S+ 1 252.0689 -0.16
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
73.0648 7560543.5 269
105.0702 741063.4 26
106.0652 942945.2 33
108.0809 1826869.2 65
118.0652 1368365.5 48
120.0806 974564.6 34
129.0696 2234065.5 79
131.0729 3521744.8 125
132.0807 5214483 185
134.0603 1817348.8 64
134.0964 884320.1 31
144.0807 1234576.1 43
145.0885 1064525.1 37
146.0963 6590928 234
148.1119 6361811.5 226
150.0915 2140560.5 76
156.0808 13393827 476
157.0888 1646972.4 58
160.0758 7265687 258
160.1119 2488282.2 88
170.0268 771891.4 27
170.0962 2761411.8 98
171.1041 1910174 67
172.112 28065092 999
173.0836 4445861 158
174.0913 26830570 955
175.0992 5987604.5 213
178.0692 925310.9 32
188.107 11246816 400
190.1222 1716656 61
198.0914 2948501.2 104
210.0579 2677093.8 95
214.1226 26512392 943
216.102 7132382.5 253
232.1335 5822584.5 207
246.1118 1400384.9 49
252.0689 9659232 343
//
