ACCESSION: MSBNK-Eawag-EQ01139308
RECORD_TITLE: Propham; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ufr-9000000000-c10f0713dcdf7e64976a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.34
  43.0541 C3H7+ 1 43.0542 -3.06
  50.0152 C4H2+ 1 50.0151 1.3
  51.0229 C4H3+ 1 51.0229 0.04
  53.0386 C4H5+ 1 53.0386 -0.25
  55.018 C3H3O+ 1 55.0178 2.41
  65.0385 C5H5+ 1 65.0386 -0.59
  67.0542 C5H7+ 1 67.0542 -0.29
  77.0386 C6H5+ 1 77.0386 0.15
  81.0336 C5H5O+ 1 81.0335 1.77
  92.0496 C6H6N+ 1 92.0495 1.62
  93.0573 C6H7N+ 1 93.0573 -0.18
  94.0415 C6H6O+ 1 94.0413 1.61
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.0491 C6H7O+ 1 95.0491 -0.07
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0386 67966.5 36
  43.0541 29243.8 15
  50.0152 37739 20
  51.0229 1847950.8 999
  53.0386 559218.8 302
  55.018 30645.9 16
  65.0385 569956.2 308
  67.0542 42226.8 22
  77.0386 1647728.6 890
  81.0336 34246.4 18
  92.0496 238014.9 128
  93.0573 117410.2 63
  94.0415 63347.7 34
  94.0651 104456.1 56
  95.0491 554729.2 299
//