ACCESSION: MSBNK-LCSB-LU098803
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 45; 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 9416
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9412
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 23746308.5
MS$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$SPLASH: splash10-0ufr-0970000000-4b153b1d062ce027ecd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.54
70.065 C4H8N+ 1 70.0651 -1.76
73.0647 C4H9O+ 2 73.0648 -1.65
76.9788 C2H2ClO+ 1 76.9789 -1.48
91.054 C7H7+ 1 91.0542 -2.9
93.0698 C7H9+ 1 93.0699 -1.06
102.0911 C5H12NO+ 1 102.0913 -2.33
107.0856 C8H11+ 1 107.0855 0.33
108.0806 C7H10N+ 1 108.0808 -1.65
109.0648 C7H9O+ 2 109.0648 -0.08
115.054 C9H7+ 1 115.0542 -1.86
117.0696 C9H9+ 1 117.0699 -2.22
118.0652 C8H8N+ 1 118.0651 0.31
119.0729 C8H9N+ 1 119.073 -0.68
119.0854 C9H11+ 1 119.0855 -1.09
120.0807 C8H10N+ 1 120.0808 -0.83
130.0651 C9H8N+ 1 130.0651 -0.35
131.0728 C9H9N+ 1 131.073 -1.14
131.0855 C10H11+ 1 131.0855 -0.58
132.0806 C9H10N+ 1 132.0808 -1.34
133.0884 C9H11N+ 1 133.0886 -1.2
134.0963 C9H12N+ 1 134.0964 -0.83
135.0802 C9H11O+ 2 135.0804 -2
136.1119 C9H14N+ 2 136.1121 -1.23
137.0961 C9H13O+ 2 137.0961 0.18
143.073 C10H9N+ 1 143.073 0.13
144.0807 C10H10N+ 2 144.0808 -0.28
145.0885 C10H11N+ 2 145.0886 -0.88
146.0963 C10H12N+ 2 146.0964 -0.96
147.0676 C9H9NO+ 1 147.0679 -1.7
147.1042 C10H13N+ 2 147.1043 -0.41
148.0756 C9H10NO+ 1 148.0757 -0.84
148.112 C10H14N+ 2 148.1121 -0.39
158.0964 C11H12N+ 2 158.0964 -0.44
159.1042 C11H13N+ 2 159.1043 -0.41
159.1162 C12H15+ 2 159.1168 -3.98
160.112 C11H14N+ 2 160.1121 -0.77
161.1198 C11H15N+ 2 161.1199 -0.74
162.0912 C10H12NO+ 1 162.0913 -0.66
174.0915 C11H12NO+ 1 174.0913 0.87
174.1275 C12H16N+ 2 174.1277 -1.02
175.1355 C12H17N+ 2 175.1356 -0.22
176.1432 C12H18N+ 2 176.1434 -0.72
182.0365 C12H6O2+ 2 182.0362 1.22
182.0729 C10H13ClN+ 2 182.0731 -1.25
184.0523 C9H11ClNO+ 2 184.0524 -0.41
188.1069 C12H14NO+ 1 188.107 -0.69
192.0573 C11H11ClN+ 2 192.0575 -0.85
194.073 C11H13ClN+ 2 194.0731 -0.4
202.1222 C13H16NO+ 1 202.1226 -2.06
210.0679 C11H13ClNO+ 2 210.068 -0.37
212.0835 C11H15ClNO+ 2 212.0837 -0.95
224.0832 C15H12O2+ 2 224.0832 0.23
224.1197 C13H19ClN+ 1 224.1201 -1.58
252.1148 C14H19ClNO+ 1 252.115 -0.82
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0022 12843.2 2
70.065 6868.6 1
73.0647 570446.8 105
76.9788 128936.2 23
91.054 25891.4 4
93.0698 5595.4 1
102.0911 8453.9 1
107.0856 6118.2 1
108.0806 22216.7 4
109.0648 14603.9 2
115.054 5486.5 1
117.0696 22200.2 4
118.0652 12086.2 2
119.0729 7357.9 1
119.0854 69232.6 12
120.0807 36175.6 6
130.0651 10508.7 1
131.0728 16320.5 3
131.0855 11650 2
132.0806 37813.1 7
133.0884 78261.3 14
134.0963 356737.4 66
135.0802 24578.8 4
136.1119 14138.9 2
137.0961 12394.3 2
143.073 27336.5 5
144.0807 27396.5 5
145.0885 70646.1 13
146.0963 238405.1 44
147.0676 5973.7 1
147.1042 29149.2 5
148.0756 18957.8 3
148.112 67306 12
158.0964 168277.3 31
159.1042 65054.2 12
159.1162 6450.2 1
160.112 220360.5 40
161.1198 5787.5 1
162.0912 44836.3 8
174.0915 5438.8 1
174.1275 55208.2 10
175.1355 28924.8 5
176.1432 4687372.5 870
182.0365 7642.8 1
182.0729 7637.1 1
184.0523 213598.5 39
188.1069 16571.6 3
192.0573 13881.4 2
194.073 143680.2 26
202.1222 18347.2 3
210.0679 11634.9 2
212.0835 247741.4 46
224.0832 16302.4 3
224.1197 42493.9 7
252.1148 5379641.5 999
//
