ACCESSION: MSBNK-EPA-ENTACT_AGILENT000820
RECORD_TITLE: PHA-00568487; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PHA-00568487
CH$NAME: DTXSID1047285
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₀N₂O₃
CH$EXACT_MASS: 288.1473925197
CH$SMILES: O=C(NC1CN2CCC1CC2)C1C=C2OCCOC2=CC=1
CH$IUPAC: InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)
CH$LINK: CAS 527680-56-4
CH$LINK: INCHIKEY LUVXHMJTVXZFPD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9932000

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$FOCUSED_ION: PRECURSOR_M/Z 289.1546689714
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-6900000000-14ffe0c560a5b52deb5b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.038577 2.343574 23
  42.033826 6.924046 69
  44.049476 1.248476 12
  53.038577 1.210292 12
  54.033826 3.11687 31
  55.054227 15.104021 150
  56.049476 11.023708 110
  67.054227 3.509474 35
  68.049476 8.324766 83
  69.057301 4.046182 40
  69.069877 1.802754 18
  77.038577 3.013771 30
  79.054227 11.699665 116
  80.049476 1.698827 16
  81.057301 1.307449 13
  81.069877 22.87204 228
  82.065126 28.69845 286
  91.054227 2.381306 23
  93.069877 2.968302 29
  94.065126 1.327062 13
  95.072951 3.645992 36
  96.080776 2.168429 21
  107.012756 9.832724 98
  108.080776 3.601435 35
  110.096426 36.704823 366
  128.10699 3.733945 37
  135.044056 21.645885 216
  137.059706 4.308032 43
  149.059706 1.257652 12
  162.054955 5.343159 53
  163.038971 100.000002 999
  163.086589 4.860898 48
  163.107719 2.676173 26
  163.120295 1.030152 10
  180.06552 1.246189 12
  289.154669 3.740004 37
//