ACCESSION: MSBNK-Eawag-EQ01139309
RECORD_TITLE: Propham; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-f20cab7c07c3f502f16d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.76
  51.0229 C4H3+ 1 51.0229 0.27
  53.0386 C4H5+ 1 53.0386 0.26
  65.0386 C5H5+ 1 65.0386 0.11
  66.0464 C5H6+ 1 66.0464 -0.27
  77.0386 C6H5+ 1 77.0386 0.15
  92.0498 C6H6N+ 1 92.0495 3.36
  93.0576 C6H7N+ 1 93.0573 3.59
  94.0416 C6H6O+ 1 94.0413 2.99
  95.0493 C6H7O+ 1 95.0491 1.54
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0151 156274.8 53
  51.0229 2892422.2 999
  53.0386 309637.5 106
  65.0386 433322.4 149
  66.0464 83781.3 28
  77.0386 779075.9 269
  92.0498 78005.1 26
  93.0576 103121.7 35
  94.0416 40573.5 14
  95.0493 279112.3 96
//