ACCESSION: MSBNK-Eawag-EQ01139307
RECORD_TITLE: Propham; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fbc-9000000000-5fadaace321ff5073753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -2.63
  43.0542 C3H7+ 1 43.0542 -1.73
  51.0229 C4H3+ 1 51.0229 -0.26
  53.0386 C4H5+ 1 53.0386 0.18
  55.0178 C3H3O+ 1 55.0178 -0.85
  65.0386 C5H5+ 1 65.0386 0.23
  67.0544 C5H7+ 1 67.0542 2.21
  77.0386 C6H5+ 1 77.0386 0.24
  81.0336 C5H5O+ 1 81.0335 1.39
  92.0495 C6H6N+ 1 92.0495 0.29
  93.0573 C6H7N+ 1 93.0573 0.15
  94.0412 C6H6O+ 1 94.0413 -1.55
  94.0651 C6H8N+ 1 94.0651 0.17
  95.0492 C6H7O+ 1 95.0491 0.26
  109.065 C7H9O+ 1 109.0648 1.9
  120.0446 C7H6NO+ 1 120.0444 1.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0385 71302.1 21
  43.0542 74137 22
  51.0229 852865.1 257
  53.0386 1213294 366
  55.0178 41667.8 12
  65.0386 675717.7 204
  67.0544 57958.6 17
  77.0386 3302992.2 999
  81.0336 83109.5 25
  92.0495 1483249.1 448
  93.0573 215468.5 65
  94.0412 106494.2 32
  94.0651 490742.9 148
  95.0492 1260869.1 381
  109.065 31352.9 9
  120.0446 96540.7 29
//