ACCESSION: MSBNK-Eawag-EQ01143307
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0563-1900000000-fc84ce4b295a5ceaf9f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.72
65.0387 C5H5+ 1 65.0386 2.14
73.0648 C4H9O+ 1 73.0648 0.63
77.0387 C6H5+ 1 77.0386 0.99
79.0543 C6H7+ 1 79.0542 1.28
91.0543 C7H7+ 1 91.0542 0.65
93.0573 C6H7N+ 1 93.0573 -0.43
95.0493 C6H7O+ 1 95.0491 1.57
103.0541 C8H7+ 1 103.0542 -1.32
104.0497 C7H6N+ 2 104.0495 2.62
105.0698 C8H9+ 1 105.0699 -0.26
106.0652 C7H8N+ 1 106.0651 1.14
108.0807 C7H10N+ 1 108.0808 -0.72
115.0542 C9H7+ 1 115.0542 -0.1
116.0497 C8H6N+ 2 116.0495 1.59
116.0622 C9H8+ 1 116.0621 0.91
117.0574 C8H7N+ 1 117.0573 0.68
118.065 C8H8N+ 1 118.0651 -0.87
119.0496 C8H7O+ 1 119.0491 4
120.0807 C8H10N+ 1 120.0808 -0.59
127.0541 C10H7+ 1 127.0542 -1.18
128.0506 C3H12O3S+ 1 128.0502 3.53
128.0619 C10H8+ 1 128.0621 -0.86
129.0697 C10H9+ 1 129.0699 -1.2
130.0651 C9H8N+ 1 130.0651 -0.11
131.0729 C9H9N+ 1 131.073 -0.68
132.0807 C9H10N+ 1 132.0808 -0.2
134.0603 C8H8NO+ 2 134.06 1.59
140.0496 C10H6N+ 2 140.0495 1.19
141.0575 C10H7N+ 2 141.0573 1.31
142.0658 C4H14O3S+ 2 142.0658 -0.01
143.0733 C10H9N+ 2 143.073 2.27
144.0807 C10H10N+ 1 144.0808 -0.69
145.0885 C10H11N+ 1 145.0886 -0.56
154.0651 C11H8N+ 2 154.0651 -0.47
155.0736 C5H15O3S+ 2 155.0736 -0.57
156.0809 C11H10N+ 2 156.0808 0.56
157.0886 C11H11N+ 2 157.0886 -0.11
158.0605 C4H14O4S+ 2 158.0607 -1.32
158.0962 C11H12N+ 1 158.0964 -1.25
160.0756 C10H10NO+ 2 160.0757 -0.47
170.0967 C12H12N+ 2 170.0964 1.53
171.1048 C12H13N+ 2 171.1043 3.05
172.1122 C12H14N+ 2 172.1121 0.66
174.0915 C11H12NO+ 2 174.0913 1.08
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
53.0387 531917.4 53
65.0387 731671.6 74
73.0648 684422 69
77.0387 2577462 260
79.0543 4588559 464
91.0543 7907688.5 799
93.0573 783632.1 79
95.0493 1482770.6 149
103.0541 3904279.2 394
104.0497 428889.2 43
105.0698 5407238 546
106.0652 1958050.6 198
108.0807 1159290.9 117
115.0542 4503841 455
116.0497 2830086.2 286
116.0622 1142176.4 115
117.0574 7623325.5 771
118.065 2923613 295
119.0496 1021625.7 103
120.0807 1986882.8 200
127.0541 497207.1 50
128.0506 793043.5 80
128.0619 4844978.5 490
129.0697 3649152.5 369
130.0651 9877386 999
131.0729 5775076.5 584
132.0807 4314199 436
134.0603 589690.3 59
140.0496 449762.5 45
141.0575 1270734.8 128
142.0658 2157582 218
143.0733 527385 53
144.0807 5774257.5 584
145.0885 3289091.8 332
154.0651 2490003.8 251
155.0736 921830.2 93
156.0809 4761933.5 481
157.0886 5376150.5 543
158.0605 662646 67
158.0962 645264.9 65
160.0756 2884966.5 291
170.0967 3404600.2 344
171.1048 1384802.6 140
172.1122 3395546.8 343
174.0915 835561.4 84
//
