ACCESSION: MSBNK-Eawag-EQ01139306
RECORD_TITLE: Propham; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-d63220e05621b0addd27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.24
  43.0542 C3H7+ 1 43.0542 -1.73
  51.0228 C4H3+ 1 51.0229 -1.53
  53.0386 C4H5+ 1 53.0386 -0.39
  55.0178 C3H3O+ 1 55.0178 -0.08
  65.0384 C5H5+ 1 65.0386 -2.12
  67.0543 C5H7+ 1 67.0542 0.62
  77.0386 C6H5+ 1 77.0386 0.05
  81.0334 C5H5O+ 1 81.0335 -0.96
  92.0495 C6H6N+ 1 92.0495 -0.13
  93.0574 C6H7N+ 1 93.0573 1.38
  94.0413 C6H6O+ 1 94.0413 0.31
  94.0651 C6H8N+ 1 94.0651 0.25
  95.0491 C6H7O+ 1 95.0491 0.01
  120.0444 C7H6NO+ 1 120.0444 0.07
  138.0554 C7H8NO2+ 1 138.055 3.2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0385 71430.9 16
  43.0542 97949.3 22
  51.0228 133957.8 30
  53.0386 1174454.2 264
  55.0178 40757.6 9
  65.0384 276935.7 62
  67.0543 39727.2 8
  77.0386 2716333.2 612
  81.0334 97078.4 21
  92.0495 4431109 999
  93.0574 179643.8 40
  94.0413 98725.1 22
  94.0651 1380357.4 311
  95.0491 1331638.9 300
  120.0444 2073824.9 467
  138.0554 67804.7 15
//