ACCESSION: MSBNK-Eawag-EQ01137704
RECORD_TITLE: Isofenphos-Methyl; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11377

CH$NAME: Isofenphos-Methyl
CH$NAME: propan-2-yl 2-[methoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂NO₄PS
CH$EXACT_MASS: 331.1007
CH$SMILES: CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C
CH$IUPAC: InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
CH$LINK: CAS 6378-11-6
CH$LINK: PUBCHEM CID:127394
CH$LINK: INCHIKEY IXTOWLKEARFCCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 113043

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$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 10.780 min

MS$FOCUSED_ION: BASE_PEAK 230.9875
MS$FOCUSED_ION: PRECURSOR_M/Z 332.108
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$SPLASH: splash10-001r-0950000000-bac0674b6f6719029851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0106 C6H5S+ 2 109.0106 -0.33
  109.9822 CH5NOPS+ 2 109.9824 -1.59
  137.0055 C7H5OS+ 2 137.0056 -0.15
  138.9947 C6H4O2P+ 1 138.9943 2.5
  153.0006 C7H5O2S+ 2 153.0005 0.62
  154.9712 C6H4OPS+ 1 154.9715 -2.05
  157.0053 C6H6O3P+ 1 157.0049 2.68
  186.9978 C7H8O2PS+ 1 186.9977 0.29
  189.031 C7H10O4P+ 1 189.0311 -0.87
  198.9616 C7H4O3PS+ 1 198.9613 1.19
  216.9722 C7H6O4PS+ 2 216.9719 1.3
  230.9876 C8H8O4PS+ 2 230.9875 0.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  109.0106 100121.5 75
  109.9822 484967.6 367
  137.0055 1194524.6 904
  138.9947 49118.5 37
  153.0006 59311.3 44
  154.9712 121510.3 91
  157.0053 88235 66
  186.9978 66168.7 50
  189.031 99031.8 74
  198.9616 590484.2 446
  216.9722 541450.4 409
  230.9876 1319722.8 999
//