ACCESSION: MSBNK-LCSB-LU098805
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 75; 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 9411
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9409
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 23578516.25
MS$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$SPLASH: splash10-001i-1900000000-d41f2e91f7c9f155a879
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.47
53.0387 C4H5+ 1 53.0386 1.46
53.9974 C2NO+ 1 53.9974 -0.51
56.0495 C3H6N+ 1 56.0495 0.19
58.0652 C3H8N+ 1 58.0651 0.8
65.0384 C5H5+ 1 65.0386 -2.93
67.0541 C5H7+ 1 67.0542 -1.7
70.0651 C4H8N+ 1 70.0651 -0.46
73.0647 C4H9O+ 2 73.0648 -1.02
75.9947 C2H3ClN+ 2 75.9949 -2.11
76.9788 C2H2ClO+ 1 76.9789 -0.59
78.0462 C6H6+ 1 78.0464 -3
79.0542 C6H7+ 1 79.0542 -0.2
81.0698 C6H9+ 1 81.0699 -0.51
90.0103 C6H2O+ 2 90.01 2.64
91.0542 C7H7+ 1 91.0542 0.2
92.0619 C7H8+ 1 92.0621 -1.27
93.0574 C6H7N+ 1 93.0573 0.85
93.0699 C7H9+ 1 93.0699 0.25
95.049 C6H7O+ 2 95.0491 -1.3
103.0543 C8H7+ 1 103.0542 0.41
104.062 C8H8+ 1 104.0621 -0.07
105.0699 C8H9+ 1 105.0699 -0.03
106.0652 C7H8N+ 1 106.0651 0.97
106.0776 C8H10+ 1 106.0777 -0.93
107.0491 C7H7O+ 2 107.0491 -0.23
107.0729 C7H9N+ 1 107.073 -0.21
107.0855 C8H11+ 1 107.0855 -0.52
108.0807 C7H10N+ 1 108.0808 -0.24
109.0648 C7H9O+ 2 109.0648 -0.01
115.0542 C9H7+ 1 115.0542 0.13
116.0622 C9H8+ 1 116.0621 1.48
117.0573 C8H7N+ 1 117.0573 0.28
117.0699 C9H9+ 1 117.0699 0.13
118.0651 C8H8N+ 1 118.0651 -0.27
119.073 C8H9N+ 1 119.073 0.41
119.0856 C9H11+ 1 119.0855 0.32
120.0808 C8H10N+ 1 120.0808 0.12
121.0648 C8H9O+ 2 121.0648 0.39
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.27
130.0652 C9H8N+ 1 130.0651 0.48
130.0778 C10H10+ 1 130.0777 0.69
131.073 C9H9N+ 1 131.073 0.38
131.0854 C10H11+ 1 131.0855 -1.28
132.0808 C9H10N+ 1 132.0808 0.16
133.0886 C9H11N+ 1 133.0886 0.06
134.0964 C9H12N+ 1 134.0964 -0.26
135.0804 C9H11O+ 2 135.0804 -0.53
135.1042 C9H13N+ 1 135.1043 -0.01
136.1121 C9H14N+ 1 136.1121 0.12
137.0962 C9H13O+ 2 137.0961 0.51
139.0309 C8H8Cl+ 1 139.0309 0.19
141.0699 C11H9+ 1 141.0699 -0.15
142.0778 C11H10+ 1 142.0777 0.83
143.073 C10H9N+ 1 143.073 0.34
144.0808 C10H10N+ 1 144.0808 0.15
145.0886 C10H11N+ 1 145.0886 0.17
146.0602 C9H8NO+ 1 146.06 1.08
146.0964 C10H12N+ 1 146.0964 0.09
147.0681 C9H9NO+ 1 147.0679 1.31
147.1042 C10H13N+ 2 147.1043 -0.41
148.0757 C9H10NO+ 1 148.0757 -0.02
148.112 C10H14N+ 2 148.1121 -0.59
156.081 C11H10N+ 1 156.0808 1.27
157.0884 C11H11N+ 2 157.0886 -1.24
158.0965 C11H12N+ 2 158.0964 0.24
159.1043 C11H13N+ 2 159.1043 0.17
160.1121 C11H14N+ 2 160.1121 0.09
161.0833 C10H11NO+ 1 161.0835 -1.35
161.1199 C11H15N+ 2 161.1199 0.21
162.0913 C10H12NO+ 1 162.0913 -0.28
162.1277 C11H16N+ 2 162.1277 -0.33
166.0419 C9H9ClN+ 2 166.0418 0.51
174.091 C11H12NO+ 1 174.0913 -1.76
174.1277 C12H16N+ 2 174.1277 -0.14
176.1434 C12H18N+ 2 176.1434 0.06
178.0417 C10H9ClN+ 2 178.0418 -0.66
182.0363 C12H6O2+ 2 182.0362 0.63
184.0524 C9H11ClNO+ 2 184.0524 -0.08
188.1069 C12H14NO+ 1 188.107 -0.61
192.0577 C11H11ClN+ 2 192.0575 1.21
194.0733 C11H13ClN+ 2 194.0731 0.93
196.0525 C10H11ClNO+ 2 196.0524 0.63
202.1225 C13H16NO+ 1 202.1226 -0.55
212.0837 C11H15ClNO+ 2 212.0837 0.12
252.1149 C14H19ClNO+ 1 252.115 -0.16
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.0023 37004.7 27
53.0387 5598 4
53.9974 5354.5 3
56.0495 21367.7 15
58.0652 5972.9 4
65.0384 18770.1 13
67.0541 7939.3 5
70.0651 5079.2 3
73.0647 232351.5 171
75.9947 5559.2 4
76.9788 238560.2 175
78.0462 5386.6 3
79.0542 55904.8 41
81.0698 13595.3 10
90.0103 3802.9 2
91.0542 588504.3 433
92.0619 6036.3 4
93.0574 49251.6 36
93.0699 103470.3 76
95.049 27064.1 19
103.0543 79293.1 58
104.062 48533.5 35
105.0699 97746.6 72
106.0652 50238.2 37
106.0776 6686.2 4
107.0491 28550.5 21
107.0729 40508 29
107.0855 50769.6 37
108.0807 329041.4 242
109.0648 149523.5 110
115.0542 109881.3 80
116.0622 15500.1 11
117.0573 41829.2 30
117.0699 320785.9 236
118.0651 162238.2 119
119.073 400243.2 294
119.0856 182525.5 134
120.0808 364202.9 268
121.0648 12877.4 9
128.062 8131.5 5
129.0698 22464.7 16
130.0652 144793.7 106
130.0778 13366.5 9
131.073 231372.5 170
131.0854 58894.9 43
132.0808 392127.8 288
133.0886 973068.9 717
134.0964 1355532.9 999
135.0804 23547.1 17
135.1042 8634.8 6
136.1121 28371 20
137.0962 10797.3 7
139.0309 9779.2 7
141.0699 9001.4 6
142.0778 9540.7 7
143.073 187992.8 138
144.0808 283997.5 209
145.0886 240614 177
146.0602 32521.2 23
146.0964 579567.6 427
147.0681 29122.7 21
147.1042 103916.9 76
148.0757 31335.2 23
148.112 154385.6 113
156.081 7899.2 5
157.0884 19478.3 14
158.0965 256645 189
159.1043 166053.2 122
160.1121 467461.2 344
161.0833 4465.2 3
161.1199 31227 23
162.0913 95040.6 70
162.1277 6092.4 4
166.0419 38975.6 28
174.091 9293.3 6
174.1277 22373.3 16
176.1434 991580.8 730
178.0417 13817.9 10
182.0363 5652.5 4
184.0524 225267.5 166
188.1069 19710.5 14
192.0577 7808.8 5
194.0733 22009.7 16
196.0525 6751.8 4
202.1225 19686.7 14
212.0837 18481.3 13
252.1149 46815.3 34
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