MassBank Record: MSBNK-Eawag-EQ01143309
ACCESSION: MSBNK-Eawag-EQ01143309
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 180%; 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 11433
CH$NAME: Metolachlor-TP SYN542490
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO6S
CH$EXACT_MASS: 343.1090
CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O
CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21)
CH$LINK: INCHIKEY
PJFBPRJNNJJYAR-UHFFFAOYSA-N
AC$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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372
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 4.668 min
MS$FOCUSED_ION: BASE_PEAK 344.1159
MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162
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$SPLASH: splash10-014l-9500000000-571c82b2cab782a0a681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.66
53.0386 C4H5+ 1 53.0386 0.63
65.0386 C5H5+ 1 65.0386 -0.09
77.0386 C6H5+ 1 77.0386 0.1
79.0544 C6H7+ 1 79.0542 2.72
89.0386 C7H5+ 1 89.0386 0.69
90.0465 C7H6+ 1 90.0464 1.39
91.0543 C7H7+ 1 91.0542 0.4
95.0491 C6H7O+ 1 95.0491 -0.27
103.0542 C8H7+ 1 103.0542 -0.29
104.0498 C7H6N+ 2 104.0495 2.98
115.0544 C9H7+ 1 115.0542 1.49
117.0573 C8H7N+ 1 117.0573 0.09
128.0507 C3H12O3S+ 1 128.0502 4.13
128.0622 C10H8+ 1 128.0621 1.28
130.0651 C9H8N+ 1 130.0651 -0.57
142.0654 C10H8N+ 2 142.0651 1.74
154.0651 C11H8N+ 2 154.0651 -0.07
156.0805 C11H10N+ 1 156.0808 -1.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
51.0228 2398566.2 316
53.0386 1215928.2 160
65.0386 6553545.5 863
77.0386 6492037 855
79.0544 1746948.5 230
89.0386 4623608.5 609
90.0465 3013467 397
91.0543 7580049.5 999
95.0491 4282405.5 564
103.0542 3718045.8 490
104.0498 755211.1 99
115.0544 5304991 699
117.0573 3669416.8 483
128.0507 833552.5 109
128.0622 2623894.5 345
130.0651 5129981 676
142.0654 539686.4 71
154.0651 1451745.8 191
156.0805 598632.4 78
//