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
//