ACCESSION: MSBNK-Eawag-EQ01143105
RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00di-0900000000-da662714a07b10453c69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -2.02
73.0649 C4H9O+ 1 73.0648 1.47
76.9789 C2H2ClO+ 1 76.9789 0.2
79.0543 C6H7+ 1 79.0542 0.41
91.0542 C7H7+ 1 91.0542 -0.02
103.0542 C8H7+ 1 103.0542 0.16
105.0699 C8H9+ 1 105.0699 0.47
106.0653 C7H8N+ 1 106.0651 1.79
107.0728 C7H9N+ 1 107.073 -1.44
108.0807 C7H10N+ 1 108.0808 -0.79
117.0574 C8H7N+ 1 117.0573 0.81
119.073 C8H9N+ 1 119.073 0.04
120.0808 C8H10N+ 1 120.0808 0.04
130.0656 C9H8N+ 1 130.0651 3.3
131.0732 C9H9N+ 1 131.073 1.54
132.081 C9H10N+ 1 132.0808 1.65
133.0886 C9H11N+ 1 133.0886 0.04
134.0603 C8H8NO+ 1 134.06 1.93
134.0962 C9H12N+ 1 134.0964 -2
144.0808 C10H10N+ 1 144.0808 0.05
146.0965 C10H12N+ 1 146.0964 0.29
147.1041 C10H13N+ 1 147.1043 -1.15
148.112 C10H14N+ 1 148.1121 -0.19
150.091 C9H12NO+ 1 150.0913 -2.53
154.0652 C11H8N+ 1 154.0651 0.22
156.081 C11H10N+ 1 156.0808 1.24
157.0888 C11H11N+ 1 157.0886 1.06
158.0965 C11H12N+ 1 158.0964 0.39
160.0759 C10H10NO+ 1 160.0757 1.53
162.1278 C11H16N+ 1 162.1277 0.74
170.0969 C12H12N+ 1 170.0964 2.51
171.1042 C12H13N+ 1 171.1043 -0.16
172.1121 C12H14N+ 1 172.1121 0.21
173.083 C11H11NO+ 1 173.0835 -2.9
174.0914 C11H12NO+ 1 174.0913 0.29
184.0525 C9H11ClNO+ 2 184.0524 0.97
190.1229 C12H16NO+ 1 190.1226 1.4
208.0528 C11H11ClNO+ 2 208.0524 2.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
59.049 2165217 10
73.0649 12787539 62
76.9789 7007521.5 34
79.0543 4482103.5 21
91.0542 4305474.5 21
103.0542 2027958.9 9
105.0699 45854964 223
106.0653 4210656.5 20
107.0728 4854809.5 23
108.0807 8427759 41
117.0574 4394964.5 21
119.073 1599834.2 7
120.0808 18530774 90
130.0656 9303607 45
131.0732 14844168 72
132.081 17214100 84
133.0886 4162226 20
134.0603 15609497 76
134.0962 9326409 45
144.0808 17667230 86
146.0965 7662646 37
147.1041 2716432.5 13
148.112 32777916 159
150.091 1988143.6 9
154.0652 7520511 36
156.081 5480793.5 26
157.0888 33388164 162
158.0965 5348651 26
160.0759 2656030.8 12
162.1278 2742925.8 13
170.0969 4324857.5 21
171.1042 11213105 54
172.1121 204719568 999
173.083 4740779.5 23
174.0914 5774607 28
184.0525 3657691.5 17
190.1229 2923116.8 14
208.0528 21420180 104
//
