ACCESSION: MSBNK-Eawag-EQ01143308
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-017l-5900000000-267d556641b3a33d906e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.21
53.0387 C4H5+ 1 53.0386 2.14
65.0386 C5H5+ 1 65.0386 1.08
77.0387 C6H5+ 1 77.0386 1.19
79.0543 C6H7+ 1 79.0542 0.6
89.0387 C7H5+ 1 89.0386 1.29
90.0464 C7H6+ 1 90.0464 0.21
91.0542 C7H7+ 1 91.0542 -0.44
93.0575 C6H7N+ 1 93.0573 2.27
95.0492 C6H7O+ 1 95.0491 0.61
102.0464 C8H6+ 1 102.0464 0.36
103.0542 C8H7+ 1 103.0542 -0.44
106.0651 C7H8N+ 1 106.0651 -0.01
115.0543 C9H7+ 1 115.0542 0.3
116.0495 C8H6N+ 1 116.0495 0.54
117.0573 C8H7N+ 1 117.0573 0.35
118.0653 C8H8N+ 2 118.0651 1.26
127.0543 C10H7+ 1 127.0542 0.2
128.0505 C3H12O3S+ 1 128.0502 2.34
128.0618 C10H8+ 1 128.0621 -1.82
129.0701 C10H9+ 1 129.0699 1.87
130.0652 C9H8N+ 2 130.0651 0.48
131.0725 C9H9N+ 1 131.073 -3.35
132.0808 C9H10N+ 2 132.0808 0.49
140.0496 C10H6N+ 2 140.0495 1.19
141.0576 C10H7N+ 2 141.0573 2.39
142.065 C10H8N+ 1 142.0651 -0.84
143.073 C10H9N+ 2 143.073 0.67
144.0807 C10H10N+ 1 144.0808 -0.38
145.0888 C10H11N+ 2 145.0886 1.43
154.065 C11H8N+ 1 154.0651 -0.96
156.081 C11H10N+ 2 156.0808 1.14
170.0967 C12H12N+ 2 170.0964 1.89
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.0229 1051393.9 92
53.0387 1252367 109
65.0386 3948843.8 345
77.0387 6215313.5 544
79.0543 3937713.2 344
89.0387 2176217.2 190
90.0464 1839449.8 161
91.0542 11407162 999
93.0575 1121610.6 98
95.0492 3136492 274
102.0464 478086.4 41
103.0542 4735444 414
106.0651 1263257.9 110
115.0543 7308455 640
116.0495 2035455.1 178
117.0573 8007950 701
118.0653 1702390.2 149
127.0543 784541.4 68
128.0505 834460.9 73
128.0618 4980668 436
129.0701 1220258.8 106
130.0652 10381846 909
131.0725 2277591 199
132.0808 725186.4 63
140.0496 1168977.1 102
141.0576 937901.3 82
142.065 1373589.1 120
143.073 946686.2 82
144.0807 5573326 488
145.0888 578702.1 50
154.065 2092595.4 183
156.081 2760002.5 241
170.0967 584273.1 51
//
