ACCESSION: MSBNK-Eawag-EQ01143108
RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-016u-8900000000-ac19c4763aee728f5652
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.81
53.0387 C4H5+ 1 53.0386 2.21
65.0387 C5H5+ 1 65.0386 2.02
77.0386 C6H5+ 1 77.0386 -0.19
79.0542 C6H7+ 1 79.0542 -0.36
89.0387 C7H5+ 1 89.0386 1.54
90.0463 C7H6+ 1 90.0464 -1.15
91.0543 C7H7+ 1 91.0542 0.99
93.0574 C6H7N+ 1 93.0573 0.88
95.0491 C6H7O+ 1 95.0491 -0.43
103.0542 C8H7+ 1 103.0542 -0.29
105.07 C8H9+ 1 105.0699 1.05
106.0652 C7H8N+ 1 106.0651 0.49
115.0543 C9H7+ 1 115.0542 0.7
116.0619 C9H8+ 1 116.0621 -1.66
117.0572 C8H7N+ 1 117.0573 -1.08
118.0654 C8H8N+ 1 118.0651 1.91
128.062 C10H8+ 1 128.0621 -0.03
129.0702 C10H9+ 1 129.0699 2.23
130.0652 C9H8N+ 1 130.0651 0.95
131.0731 C9H9N+ 1 131.073 1.19
142.0654 C10H8N+ 1 142.0651 2.06
144.0809 C10H10N+ 1 144.0808 0.58
154.0656 C11H8N+ 1 154.0651 3.2
156.0808 C11H10N+ 1 156.0808 -0.03
157.0885 C11H11N+ 1 157.0886 -0.5
170.0966 C12H12N+ 1 170.0964 1.26
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.023 7020574 226
53.0387 6011873 193
65.0387 11767648 378
77.0386 31022686 999
79.0542 20349568 655
89.0387 4649130 149
90.0463 3681247 118
91.0543 30172698 971
93.0574 6792216.5 218
95.0491 16874878 543
103.0542 11927637 384
105.07 6149509.5 198
106.0652 5252626.5 169
115.0543 22901068 737
116.0619 4417050.5 142
117.0572 16831712 542
118.0654 4492726 144
128.062 6405633 206
129.0702 4416168.5 142
130.0652 15806402 509
131.0731 2329265 75
142.0654 6665620.5 214
144.0809 2708751.2 87
154.0656 5444138 175
156.0808 16643548 535
157.0885 9705234 312
170.0966 2482087 79
//
