ACCESSION: MSBNK-Eawag-EQ01143106
RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-05fr-0900000000-ee9e9481a139dec8db7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.41
76.9791 C2H2ClO+ 1 76.9789 2.58
77.0386 C6H5+ 1 77.0386 0.7
79.0544 C6H7+ 1 79.0542 1.66
91.0543 C7H7+ 1 91.0542 0.57
95.0491 C6H7O+ 1 95.0491 -0.03
103.0543 C8H7+ 1 103.0542 0.53
105.0699 C8H9+ 1 105.0699 -0.04
106.065 C7H8N+ 1 106.0651 -0.94
107.0729 C7H9N+ 1 107.073 -0.22
108.081 C7H10N+ 1 108.0808 2.17
115.0545 C9H7+ 1 115.0542 1.96
117.0575 C8H7N+ 1 117.0573 1.59
118.065 C8H8N+ 1 118.0651 -0.74
119.0731 C8H9N+ 1 119.073 1.33
120.0809 C8H10N+ 1 120.0808 1.38
129.07 C10H9+ 1 129.0699 0.69
130.0654 C9H8N+ 1 130.0651 1.89
131.0731 C9H9N+ 1 131.073 1.07
132.0807 C9H10N+ 1 132.0808 -0.43
133.089 C9H11N+ 1 133.0886 2.67
134.06 C8H8NO+ 1 134.06 -0.46
134.0966 C9H12N+ 1 134.0964 1.07
142.0654 C10H8N+ 1 142.0651 2.06
144.0809 C10H10N+ 1 144.0808 0.68
146.0964 C10H12N+ 1 146.0964 -0.02
148.1118 C10H14N+ 1 148.1121 -1.64
154.0651 C11H8N+ 1 154.0651 0.03
156.0804 C11H10N+ 1 156.0808 -2.28
157.0887 C11H11N+ 1 157.0886 0.38
160.0759 C10H10NO+ 1 160.0757 1.15
170.0969 C12H12N+ 1 170.0964 2.78
172.1121 C12H14N+ 1 172.1121 0.21
173.0836 C11H11NO+ 1 173.0835 0.63
174.091 C11H12NO+ 1 174.0913 -1.72
208.052 C11H11ClNO+ 2 208.0524 -1.97
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
73.0648 8339673.5 64
76.9791 6943445.5 53
77.0386 3409220.2 26
79.0544 13282090 102
91.0543 9034265 69
95.0491 2098310.2 16
103.0543 8204720 63
105.0699 52129084 403
106.065 7185880.5 55
107.0729 8287796.5 64
108.081 13369485 103
115.0545 4386812.5 33
117.0575 10655957 82
118.065 4047454.5 31
119.0731 4456986.5 34
120.0809 20218598 156
129.07 5692011 44
130.0654 13102654 101
131.0731 14574317 112
132.0807 18165454 140
133.089 3060949.8 23
134.06 10268767 79
134.0966 6299201 48
142.0654 3318932.5 25
144.0809 17645500 136
146.0964 4053307.2 31
148.1118 11272798 87
154.0651 13096263 101
156.0804 7678759.5 59
157.0887 41141816 318
160.0759 3226401.2 24
170.0969 5536976 42
172.1121 129013240 999
173.0836 2041427.4 15
174.091 3461286 26
208.052 4585030.5 35
//
