ACCESSION: MSBNK-Eawag-EQ01143306
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-05gi-0900000000-c04c029da84b60f75f0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0649 C4H9O+ 1 73.0648 1.15
79.0544 C6H7+ 1 79.0542 1.66
91.0544 C7H7+ 1 91.0542 1.41
103.0543 C8H7+ 1 103.0542 0.53
105.0699 C8H9+ 1 105.0699 0.54
106.0651 C7H8N+ 1 106.0651 -0.01
107.0729 C7H9N+ 1 107.073 -0.08
108.0809 C7H10N+ 1 108.0808 0.69
116.0498 C8H6N+ 2 116.0495 2.58
117.0574 C8H7N+ 1 117.0573 0.48
118.0649 C8H8N+ 1 118.0651 -2.1
119.0491 C8H7O+ 1 119.0491 -0.04
119.0732 C8H9N+ 2 119.073 1.84
120.0808 C8H10N+ 1 120.0808 0.17
128.0619 C10H8+ 1 128.0621 -1.1
129.07 C10H9+ 1 129.0699 0.81
130.0652 C9H8N+ 2 130.0651 0.48
131.073 C9H9N+ 2 131.073 0.49
132.0808 C9H10N+ 2 132.0808 0.38
133.0886 C9H11N+ 1 133.0886 -0.19
134.0602 C8H8NO+ 2 134.06 1.14
134.0961 C9H12N+ 1 134.0964 -2.57
141.0571 C10H7N+ 1 141.0573 -1.29
144.0805 C10H10N+ 1 144.0808 -1.86
145.0888 C10H11N+ 2 145.0886 1.22
146.0601 C9H8NO+ 2 146.06 0.35
146.0965 C10H12N+ 2 146.0964 0.6
147.0682 C9H9NO+ 2 147.0679 2.34
148.1122 C10H14N+ 2 148.1121 0.84
154.0653 C11H8N+ 2 154.0651 0.92
155.0735 C5H15O3S+ 2 155.0736 -0.67
156.0806 C11H10N+ 1 156.0808 -1.01
157.0889 C11H11N+ 2 157.0886 1.83
158.0604 C4H14O4S+ 2 158.0607 -1.99
158.0968 C5H18O3S+ 2 158.0971 -2.14
160.0758 C10H10NO+ 2 160.0757 0.39
160.1122 C11H14N+ 2 160.1121 0.81
170.0965 C12H12N+ 2 170.0964 0.54
171.1044 C12H13N+ 2 171.1043 0.82
172.1121 C12H14N+ 2 172.1121 -0.14
173.0836 C11H11NO+ 2 173.0835 0.28
174.0912 C11H12NO+ 2 174.0913 -0.58
216.1019 C13H14NO2+ 2 216.1019 -0.24
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
73.0649 2994077.8 189
79.0544 1615072.4 102
91.0544 2062806.1 130
103.0543 1131058.9 71
105.0699 5774055 364
106.0651 2525019.5 159
107.0729 612350.2 38
108.0809 2527673.5 159
116.0498 2026198 127
117.0574 3391827 214
118.0649 2949488 186
119.0491 955452.6 60
119.0732 779529.2 49
120.0808 2539364.8 160
128.0619 2678759 169
129.07 7995314 505
130.0652 4147813.2 261
131.073 6260912.5 395
132.0808 9411259 594
133.0886 535770.2 33
134.0602 1974093.4 124
134.0961 1087412.2 68
141.0571 704348.4 44
144.0805 4304763 271
145.0888 4850868 306
146.0601 1172169.6 74
146.0965 5524540.5 348
147.0682 718442.9 45
148.1122 1210891.8 76
154.0653 1561671.4 98
155.0735 715324.5 45
156.0806 9412573 594
157.0889 6088704 384
158.0604 1296365.6 81
158.0968 1166843.8 73
160.0758 9263055 585
160.1122 3575036 225
170.0965 6446072.5 407
171.1044 1533126.8 96
172.1121 15815563 999
173.0836 1371865.5 86
174.0912 6897070.5 435
216.1019 703964.7 44
//
