ACCESSION: MSBNK-EPA-ENTACT_AGILENT000116
RECORD_TITLE: Dulcin; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dulcin
CH$NAME: DTXSID9020580
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₂N₂O₂
CH$EXACT_MASS: 180.0898776422
CH$SMILES: CCOC1C=CC(=CC=1)NC(N)=O
CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
CH$LINK: CAS 150-69-6
CH$LINK: INCHIKEY GGLIEWRLXDLBBF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9013

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 181.0971540939
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-067i-9200000000-0a6528e079804f0d2561
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.022927 10.593592 105
  42.033826 1.775121 17
  44.01309 3.940767 39
  51.022927 1.017381 10
  53.038577 8.453819 84
  55.054227 2.269013 22
  65.038577 99.999997 999
  65.070939 2.204532 22
  65.083515 1.008147 10
  66.046402 1.450916 14
  67.041651 4.252751 42
  67.050204 1.461728 14
  68.01309 4.095511 40
  77.038577 2.825685 28
  80.049476 14.718988 147
  81.033491 59.320036 592
  81.057301 5.493254 54
  82.065126 4.301765 42
  90.033826 1.073213 10
  92.049476 10.095959 100
  93.033491 18.876914 188
  93.057301 13.375792 133
  108.04439 51.181254 511
  109.052215 10.893893 108
  110.06004 8.580152 85
//