ACCESSION: MSBNK-LCSB-LU098804
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 60; 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 9408
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9406
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 21873401.25
MS$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$SPLASH: splash10-0059-0900000000-139754b7afb3ec04ef44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.25
56.0495 C3H6N+ 1 56.0495 0.05
70.0649 C4H8N+ 1 70.0651 -2.74
73.0647 C4H9O+ 2 73.0648 -1.34
75.9948 C2H3ClN+ 2 75.9949 -0.4
76.9788 C2H2ClO+ 1 76.9789 -1.08
79.0541 C6H7+ 1 79.0542 -1.27
90.0102 C6H2O+ 2 90.01 2.22
91.0542 C7H7+ 1 91.0542 -0.3
93.0571 C6H7N+ 1 93.0573 -1.77
93.0698 C7H9+ 1 93.0699 -0.32
102.0912 C5H12NO+ 1 102.0913 -1.73
103.054 C8H7+ 1 103.0542 -1.89
104.062 C8H8+ 1 104.0621 -0.95
105.07 C8H9+ 1 105.0699 0.99
106.065 C7H8N+ 1 106.0651 -1.4
107.0491 C7H7O+ 2 107.0491 -0.51
107.073 C7H9N+ 1 107.073 0.5
107.0856 C8H11+ 1 107.0855 0.26
108.0807 C7H10N+ 1 108.0808 -0.52
109.0648 C7H9O+ 2 109.0648 -0.22
115.0543 C9H7+ 1 115.0542 0.79
116.0618 C9H8+ 1 116.0621 -2.14
117.0573 C8H7N+ 1 117.0573 0.02
117.0698 C9H9+ 1 117.0699 -0.52
118.065 C8H8N+ 1 118.0651 -0.72
119.073 C8H9N+ 1 119.073 0.28
119.0855 C9H11+ 1 119.0855 -0.06
120.0807 C8H10N+ 1 120.0808 -0.32
121.0646 C8H9O+ 2 121.0648 -1.81
129.0696 C10H9+ 2 129.0699 -2.28
130.0651 C9H8N+ 1 130.0651 -0.58
130.0775 C10H10+ 2 130.0777 -1.89
131.073 C9H9N+ 1 131.073 0.26
131.0854 C10H11+ 1 131.0855 -0.81
132.0808 C9H10N+ 1 132.0808 -0.19
133.0886 C9H11N+ 1 133.0886 -0.17
134.0964 C9H12N+ 1 134.0964 -0.49
135.0804 C9H11O+ 2 135.0804 -0.42
135.1044 C9H13N+ 1 135.1043 0.78
136.1121 C9H14N+ 1 136.1121 0.12
137.096 C9H13O+ 2 137.0961 -0.82
141.0697 C11H9+ 2 141.0699 -1.13
143.073 C10H9N+ 1 143.073 0.02
144.0807 C10H10N+ 2 144.0808 -0.28
145.0885 C10H11N+ 2 145.0886 -0.57
146.0964 C10H12N+ 2 146.0964 -0.33
147.0678 C9H9NO+ 1 147.0679 -0.25
147.1042 C10H13N+ 2 147.1043 -0.52
148.0757 C9H10NO+ 1 148.0757 0.29
148.112 C10H14N+ 2 148.1121 -0.8
156.0809 C11H10N+ 2 156.0808 0.49
157.0886 C11H11N+ 2 157.0886 0.03
158.0964 C11H12N+ 2 158.0964 0.14
159.1042 C11H13N+ 2 159.1043 -0.03
159.1166 C12H15+ 2 159.1168 -1.58
160.112 C11H14N+ 2 160.1121 -0.19
161.0834 C10H11NO+ 1 161.0835 -0.68
161.1199 C11H15N+ 2 161.1199 -0.26
162.0912 C10H12NO+ 1 162.0913 -0.75
162.1276 C11H16N+ 2 162.1277 -0.99
166.0417 C9H9ClN+ 2 166.0418 -0.77
174.0914 C11H12NO+ 1 174.0913 0.34
174.1278 C12H16N+ 2 174.1277 0.47
175.1357 C12H17N+ 2 175.1356 0.74
176.1433 C12H18N+ 2 176.1434 -0.29
178.0418 C10H9ClN+ 2 178.0418 -0.14
179.0494 C10H10ClN+ 2 179.0496 -1.32
182.0729 C10H13ClN+ 2 182.0731 -1
184.0523 C9H11ClNO+ 2 184.0524 -0.17
188.1068 C12H14NO+ 1 188.107 -1.1
192.0573 C11H11ClN+ 2 192.0575 -0.62
194.0731 C11H13ClN+ 2 194.0731 0.07
196.0524 C10H11ClNO+ 2 196.0524 -0.07
202.1225 C13H16NO+ 1 202.1226 -0.7
210.068 C11H13ClNO+ 2 210.068 0.14
212.0835 C11H15ClNO+ 2 212.0837 -0.74
224.0834 C15H12O2+ 2 224.0832 0.84
224.1201 C13H19ClN+ 1 224.1201 -0.01
252.1149 C14H19ClNO+ 1 252.115 -0.4
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0022 25422.4 6
56.0495 18113.5 4
70.0649 10153.9 2
73.0647 402679.3 106
75.9948 6594.4 1
76.9788 319982.3 84
79.0541 22898.6 6
90.0102 4501.8 1
91.0542 200704.3 53
93.0571 8346.4 2
93.0698 44220.3 11
102.0912 5063.2 1
103.054 14110.4 3
104.062 8426.9 2
105.07 40989.8 10
106.065 16170.8 4
107.0491 16349.1 4
107.073 11157 2
107.0856 47487.9 12
108.0807 130435.7 34
109.0648 98465 26
115.0543 21569.4 5
116.0618 5793.2 1
117.0573 16292.4 4
117.0698 152133.5 40
118.065 58090.3 15
119.073 115898.2 30
119.0855 181586.7 47
120.0807 200502.6 52
121.0646 8576.3 2
129.0696 7230.5 1
130.0651 57322 15
130.0775 6804.8 1
131.073 113403 29
131.0854 53538.5 14
132.0808 157749.4 41
133.0886 570063.3 150
134.0964 1522127 402
135.0804 48011.5 12
135.1044 6359.1 1
136.1121 30516.3 8
137.096 18049.1 4
141.0697 6824.9 1
143.073 141951.2 37
144.0807 147431.8 38
145.0885 171640.5 45
146.0964 523770.6 138
147.0678 13735.3 3
147.1042 123859.1 32
148.0757 44223.2 11
148.112 180174.1 47
156.0809 6709 1
157.0886 9477.1 2
158.0964 315596.3 83
159.1042 184031.8 48
159.1166 12423.4 3
160.112 529857.3 140
161.0834 5179.2 1
161.1199 24639.3 6
162.0912 94388.9 24
162.1276 8882.6 2
166.0417 23998.4 6
174.0914 9738.3 2
174.1278 61047.7 16
175.1357 17853.5 4
176.1433 3780073.2 999
178.0418 7529.1 1
179.0494 9960.9 2
182.0729 11734 3
184.0523 384863 101
188.1068 35275 9
192.0573 21626 5
194.0731 110688.5 29
196.0524 10621.2 2
202.1225 32370.9 8
210.068 6252.3 1
212.0835 120669.3 31
224.0834 10326.7 2
224.1201 18457.8 4
252.1149 775743.2 205
//
