ACCESSION: MSBNK-Eawag-EQ01143303
RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03di-0390000000-6e3476c7c236bad885c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.21
  132.0806 C9H10N+ 1 132.0808 -1.59
  146.0968 C10H12N+ 2 146.0964 2.48
  148.1122 C10H14N+ 2 148.1121 1.04
  156.0805 C11H10N+ 1 156.0808 -1.5
  160.0757 C10H10NO+ 2 160.0757 0.29
  171.1042 C12H13N+ 2 171.1043 -0.25
  172.1121 C12H14N+ 2 172.1121 -0.14
  173.0833 C11H11NO+ 1 173.0835 -1.4
  174.0914 C11H12NO+ 2 174.0913 0.21
  175.0994 C11H13NO+ 2 175.0992 1.36
  178.0678 C10H12NS+ 1 178.0685 -4.07
  188.1071 C12H14NO+ 2 188.107 0.74
  190.123 C12H16NO+ 2 190.1226 1.65
  210.0585 C10H12NO2S+ 1 210.0583 0.7
  214.1227 C14H16NO+ 2 214.1226 0.12
  216.102 C13H14NO2+ 2 216.1019 0.54
  222.1495 C13H20NO2+ 1 222.1489 3
  232.1333 C14H18NO2+ 1 232.1332 0.22
  246.1122 C14H16NO3+ 2 246.1125 -1.16
  252.0689 C12H14NO3S+ 1 252.0689 0.14
  254.049 C11H12NO4S+ 1 254.0482 3.32
  294.0795 C14H16NO4S+ 1 294.0795 0.11
  312.0903 C14H18NO5S+ 1 312.09 0.78
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  73.0648 6758105 85
  132.0806 1303984 16
  146.0968 2343782 29
  148.1122 3355632 42
  156.0805 2399034.8 30
  160.0757 1456359.5 18
  171.1042 697405.1 8
  172.1121 14846788 188
  173.0833 2149048 27
  174.0914 11498072 145
  175.0994 2980761.2 37
  178.0678 543274.9 6
  188.1071 7764316.5 98
  190.123 5837141.5 73
  210.0585 1615071.6 20
  214.1227 78851496 999
  216.102 5429500 68
  222.1495 932597.4 11
  232.1333 23369066 296
  246.1122 2402124.5 30
  252.0689 41857032 530
  254.049 1111530.8 14
  294.0795 6078113.5 77
  312.0903 8170180 103
//