ACCESSION: MSBNK-Eawag-EQ01139302
RECORD_TITLE: Propham; LC-ESI-QFT; MS2; CE: 30%; 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 11393

CH$NAME: Propham
CH$NAME: propan-2-yl N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.0946
CH$SMILES: CC(C)OC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
CH$LINK: CAS 122-42-9
CH$LINK: CHEBI 82035
CH$LINK: KEGG C18887
CH$LINK: PUBCHEM CID:24685
CH$LINK: INCHIKEY VXPLXMJHHKHSOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23083

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-205
AC$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 6.825 min

MS$FOCUSED_ION: BASE_PEAK 138.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
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$SPLASH: splash10-000i-0900000000-8158e1d47bb38013de06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0496 C6H6N+ 1 92.0495 0.87
  94.0653 C6H8N+ 1 94.0651 1.47
  120.0444 C7H6NO+ 1 120.0444 -0.06
  138.0549 C7H8NO2+ 1 138.055 -0.34
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  92.0496 87269.2 4
  94.0653 66020.5 3
  120.0444 4091707 220
  138.0549 18522308 999
//