ACCESSION: MSBNK-EPA-ENTACT_AGILENT000508
RECORD_TITLE: SSR180711; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SSR180711
CH$NAME: DTXSID2047359
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₇BrN₂O₂
CH$EXACT_MASS: 324.0473407017
CH$SMILES: O=C(OC1C=CC(Br)=CC=1)N1CCN2CCC1CC2
CH$IUPAC: InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
CH$LINK: CAS 298198-52-4
CH$LINK: INCHIKEY RXLOZRCLQMJJLC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9797360

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$FOCUSED_ION: PRECURSOR_M/Z 325.0546171534
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-053r-9110000000-282c86c36407fa6e401a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.038577 1.269255 12
  42.033826 12.475209 124
  44.049476 1.334331 13
  55.054227 35.305062 352
  56.049476 66.564581 664
  56.083181 1.397511 13
  57.069877 1.92314 19
  67.054227 5.490065 54
  68.049476 1.96868 19
  69.044725 1.154782 11
  70.02874 2.813967 28
  70.065126 4.005507 40
  80.049476 2.643432 26
  82.065126 16.21038 161
  83.060375 1.128095 11
  84.080776 100.000001 999
  84.114481 2.326086 23
  84.125715 1.063681 10
  94.041316 5.070288 50
  97.076025 6.741844 67
  98.08385 1.038782 10
  99.055289 2.49705 24
  120.056966 1.333301 13
  125.070939 24.677581 246
  126.078764 1.511021 15
  154.949089 19.756545 197
  172.959654 5.657818 56
  184.959654 1.483803 14
  241.981118 14.899295 148
  253.981118 2.192965 21
  267.996768 22.79449 227
  297.023317 9.688121 96
  325.054617 8.396567 83
//