ACCESSION: MSBNK-Athens_Univ-AU277906
RECORD_TITLE: Propamocarb; LC-ESI-QTOF; MS2; CE: Ramp 17.6-26.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2779

CH$NAME: Propamocarb
CH$NAME: propyl N-[3-(dimethylamino)propyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₀N₂O₂
CH$EXACT_MASS: 188.15247788
CH$SMILES: CCCOC(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
CH$LINK: CAS 24579-73-5
CH$LINK: CHEBI 82033
CH$LINK: KEGG C18885
CH$LINK: PUBCHEM CID:32490
CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30114
CH$LINK: COMPTOX DTXSID1040295

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.6-26.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.302 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 189.159
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-2900000000-461a04dee04842f48f70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0645 C3H8N+ 1 58.0651 -10.08
  74.0232 C2H4NO2+ 1 74.0237 -6.26
  75.0261 C[13]CH4NO2+ 1 75.0276 -18.92
  86.0963 C5H12N+ 1 86.0964 -2.02
  102.0561 C4H8NO2+ 1 102.055 11.18
  103.059 C3[13]CH8NO2+ 1 103.0589 0.94
  129.1016 C6H13N2O+ 1 129.1022 -5.31
  144.101 C7H14NO2+ 1 144.1019 -6.58
  145.1043 C6[13]CH14NO2+ 1 145.1058 -10.57
  147.1115 C6H15N2O2+ 1 147.1128 -8.83
  189.159 C9H21N2O2+ 1 189.1598 -4.03
  190.1624 C8[13]CH21N2O2+ 1 190.1637 -6.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0645 51052 78
  74.0232 213296 328
  75.0261 4736 7
  86.0963 20284 31
  102.0561 649500 999
  103.059 20336 31
  129.1016 8228 12
  144.101 99528 153
  145.1043 6176 9
  147.1115 8428 12
  189.159 147180 226
  190.1624 10608 16
//