ACCESSION: MSBNK-LCSB-LU098806
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 988
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9403
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.1339
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS
63150-68-5
CH$LINK: CHEBI
83645
CH$LINK: KEGG
C10953
CH$LINK: PUBCHEM
CID:4169
CH$LINK: INCHIKEY
WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4025
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.192 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23524028.67188
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001l-2900000000-db6fe4adce52cdce22a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.54
53.0386 C4H5+ 1 53.0386 0.74
53.9975 C2NO+ 1 53.9974 0.83
56.0495 C3H6N+ 1 56.0495 0.05
58.0651 C3H8N+ 1 58.0651 0.14
65.0385 C5H5+ 1 65.0386 -0.47
67.0541 C5H7+ 1 67.0542 -2.61
70.0651 C4H8N+ 1 70.0651 -0.57
73.0647 C4H9O+ 2 73.0648 -0.92
75.9948 C2H3ClN+ 2 75.9949 -0.81
76.9788 C2H2ClO+ 1 76.9789 -0.39
78.0463 C6H6+ 1 78.0464 -0.95
79.0542 C6H7+ 1 79.0542 -0.3
81.0699 C6H9+ 1 81.0699 0.15
91.0543 C7H7+ 1 91.0542 0.28
92.0621 C7H8+ 1 92.0621 1.05
93.0574 C6H7N+ 1 93.0573 0.69
93.0699 C7H9+ 1 93.0699 0.5
95.0492 C6H7O+ 2 95.0491 0.47
103.0542 C8H7+ 1 103.0542 0.19
104.062 C8H8+ 1 104.0621 -0.07
105.0699 C8H9+ 1 105.0699 0.55
106.0652 C7H8N+ 1 106.0651 0.47
106.0779 C8H10+ 1 106.0777 1.66
107.0492 C7H7O+ 2 107.0491 0.27
107.073 C7H9N+ 1 107.073 0.36
107.0855 C8H11+ 1 107.0855 -0.17
108.0808 C7H10N+ 1 108.0808 0.18
109.0648 C7H9O+ 2 109.0648 0.48
115.0543 C9H7+ 1 115.0542 0.39
116.0622 C9H8+ 1 116.0621 1.15
117.0573 C8H7N+ 1 117.0573 0.02
117.0699 C9H9+ 1 117.0699 0.19
118.0651 C8H8N+ 1 118.0651 0.18
119.073 C8H9N+ 1 119.073 0.54
119.0856 C9H11+ 1 119.0855 0.39
120.0808 C8H10N+ 1 120.0808 0.44
121.0648 C8H9O+ 2 121.0648 0.27
128.0621 C10H8+ 1 128.0621 0.54
129.0699 C10H9+ 1 129.0699 -0.04
130.0652 C9H8N+ 1 130.0651 0.59
130.0775 C10H10+ 1 130.0777 -1.54
131.073 C9H9N+ 1 131.073 0.72
131.085 C10H11+ 2 131.0855 -3.72
132.0808 C9H10N+ 1 132.0808 0.51
133.0886 C9H11N+ 1 133.0886 0.18
134.0964 C9H12N+ 1 134.0964 0.08
135.0804 C9H11O+ 2 135.0804 0.03
135.1045 C9H13N+ 1 135.1043 1.68
136.1121 C9H14N+ 1 136.1121 0.34
139.031 C8H8Cl+ 1 139.0309 0.95
141.07 C11H9+ 1 141.0699 0.93
142.0651 C10H8N+ 1 142.0651 -0.33
142.0775 C11H10+ 2 142.0777 -1.74
143.073 C10H9N+ 1 143.073 0.45
144.0808 C10H10N+ 1 144.0808 0.36
145.0886 C10H11N+ 1 145.0886 0.27
146.0599 C9H8NO+ 1 146.06 -0.69
146.0965 C10H12N+ 1 146.0964 0.19
147.068 C9H9NO+ 1 147.0679 0.79
147.1042 C10H13N+ 2 147.1043 -0.52
148.0757 C9H10NO+ 1 148.0757 0.08
148.1122 C10H14N+ 1 148.1121 0.64
156.081 C11H10N+ 1 156.0808 1.57
157.0888 C11H11N+ 1 157.0886 1.29
158.0965 C11H12N+ 2 158.0964 0.53
159.1043 C11H13N+ 2 159.1043 0.36
160.1121 C11H14N+ 2 160.1121 0.19
161.1199 C11H15N+ 2 161.1199 0.12
162.0915 C10H12NO+ 1 162.0913 0.85
166.0419 C9H9ClN+ 2 166.0418 0.51
174.128 C12H16N+ 2 174.1277 1.35
176.1434 C12H18N+ 2 176.1434 0.4
178.0418 C10H9ClN+ 2 178.0418 -0.23
184.0524 C9H11ClNO+ 2 184.0524 0.17
188.1071 C12H14NO+ 1 188.107 0.6
202.1225 C13H16NO+ 1 202.1226 -0.78
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0023 44826.6 48
53.0386 26887.9 28
53.9975 6395.7 6
56.0495 17470.2 18
58.0651 6407.4 6
65.0385 52620.1 56
67.0541 8855 9
70.0651 4971.4 5
73.0647 90617 97
75.9948 4241.7 4
76.9788 124596 133
78.0463 22587.9 24
79.0542 87279.9 93
81.0699 14320.4 15
91.0543 932152.1 999
92.0621 13894.3 14
93.0574 130022.8 139
93.0699 112634.7 120
95.0492 71754.5 76
103.0542 113478.1 121
104.062 80981.7 86
105.0699 103001.9 110
106.0652 78946.4 84
106.0779 8152.3 8
107.0492 22497.4 24
107.073 70940.4 76
107.0855 38475.7 41
108.0808 306874.8 328
109.0648 109325.6 117
115.0543 223174.4 239
116.0622 37393 40
117.0573 80361.6 86
117.0699 318438.8 341
118.0651 235506 252
119.073 524149.9 561
119.0856 112826.9 120
120.0808 267644.2 286
121.0648 10781.9 11
128.0621 11432.8 12
129.0699 31135.2 33
130.0652 210221.9 225
130.0775 10987.6 11
131.073 344386.2 369
131.085 27317.8 29
132.0808 546960.4 586
133.0886 665642 713
134.0964 509345.7 545
135.0804 5435.6 5
135.1045 5318.6 5
136.1121 13589.1 14
139.031 7519.6 8
141.07 12402.2 13
142.0651 7212.1 7
142.0775 4218.8 4
143.073 192336.2 206
144.0808 366349.7 392
145.0886 246629.8 264
146.0599 36600.9 39
146.0965 394244.2 422
147.068 31376 33
147.1042 33511.4 35
148.0757 13932.7 14
148.1122 62192 66
156.081 12544.1 13
157.0888 26655.8 28
158.0965 152461.6 163
159.1043 87342.8 93
160.1121 218275.6 233
161.1199 14967.8 16
162.0915 30772.1 32
166.0419 17216.6 18
174.128 10393.5 11
176.1434 118517.2 127
178.0418 12959.1 13
184.0524 44412.6 47
188.1071 6928.6 7
202.1225 4885.1 5
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