ACCESSION: MSBNK-Eawag-EQ01143104
RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 60%; 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 11431
CH$NAME: Metolachlor-TP SYN547977
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20ClNO3
CH$EXACT_MASS: 297.1132
CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O
CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3
CH$LINK: INCHIKEY
JQPYVRCWJNISTB-UHFFFAOYSA-N
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
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 6.762 min
MS$FOCUSED_ION: BASE_PEAK 298.1202
MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204
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$SPLASH: splash10-00di-0910000000-03a0794cd8b28d15a75d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -0.62
76.9788 C2H2ClO+ 1 76.9789 -1.18
105.0698 C8H9+ 1 105.0699 -0.77
107.0725 C7H9N+ 1 107.073 -4.36
108.0809 C7H10N+ 1 108.0808 1.61
130.065 C9H8N+ 1 130.0651 -1.16
131.0732 C9H9N+ 1 131.073 1.77
132.0805 C9H10N+ 1 132.0808 -2.28
134.06 C8H8NO+ 1 134.06 -0.34
134.0966 C9H12N+ 1 134.0964 1.53
144.0804 C10H10N+ 1 144.0808 -2.81
146.0962 C10H12N+ 1 146.0964 -1.59
147.1043 C10H13N+ 1 147.1043 0
148.1121 C10H14N+ 1 148.1121 0.32
150.0914 C9H12NO+ 1 150.0913 0.11
154.0655 C11H8N+ 1 154.0651 2.3
157.0884 C11H11N+ 1 157.0886 -1.18
158.0969 C11H12N+ 1 158.0964 2.81
160.0757 C10H10NO+ 1 160.0757 -0.19
162.1278 C11H16N+ 1 162.1277 0.46
170.0964 C12H12N+ 1 170.0964 0
171.1046 C12H13N+ 1 171.1043 1.98
172.1121 C12H14N+ 1 172.1121 -0.05
173.0833 C11H11NO+ 1 173.0835 -1.4
174.0915 C11H12NO+ 1 174.0913 1
184.0525 C9H11ClNO+ 2 184.0524 0.97
186.128 C13H16N+ 1 186.1277 1.65
190.1225 C12H16NO+ 1 190.1226 -0.76
208.0522 C11H11ClNO+ 2 208.0524 -0.58
248.0835 C14H15ClNO+ 1 248.0837 -0.87
266.0944 C14H17ClNO2+ 1 266.0942 0.55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
73.0647 12771368 51
76.9788 6958879.5 28
105.0698 16276597 65
107.0725 1725008.9 6
108.0809 3194705.2 12
130.065 2843812.2 11
131.0732 10770187 43
132.0805 15175920 61
134.06 15792241 63
134.0966 8375224 33
144.0804 15271734 61
146.0962 9591945 38
147.1043 7183608 28
148.1121 51275444 206
150.0914 3199787.5 12
154.0655 2622664.2 10
157.0884 17842840 71
158.0969 4423313 17
160.0757 2811747.5 11
162.1278 6082571.5 24
170.0964 3275002.8 13
171.1046 12900031 51
172.1121 248070672 999
173.0833 3464042.2 13
174.0915 6383106.5 25
184.0525 6196164.5 24
186.128 15520591 62
190.1225 20272906 81
208.0522 50494524 203
248.0835 5910584 23
266.0944 47613788 191
//
