ACCESSION: MSBNK-EPA-ENTACT_AGILENT000701
RECORD_TITLE: PHA-00543613; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PHA-00543613
CH$NAME: DTXSID6047284
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₇N₃O₂
CH$EXACT_MASS: 271.1320768091
CH$SMILES: O=C(NC1CN2CCC1CC2)C1C=C2C=COC2=CN=1
CH$IUPAC: InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)
CH$LINK: CAS 478149-53-0
CH$LINK: INCHIKEY IPKZCLGGYKRDES-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9930121

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$FOCUSED_ION: PRECURSOR_M/Z 272.1393532608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-02u0-9800000000-4a00a060946f5284b12e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  30.033826 1.066735 10
  41.038577 3.967143 39
  42.033826 23.269182 232
  43.054227 1.261106 12
  44.049476 9.769725 97
  53.038577 3.001317 29
  54.033826 2.85359 28
  55.054227 24.794294 247
  56.049476 25.114484 250
  63.022927 1.589793 15
  65.038577 1.717516 17
  67.041651 1.458856 14
  67.054227 5.431561 54
  68.049476 18.361922 183
  69.057301 4.157037 41
  69.069877 2.671119 26
  70.065126 1.220233 12
  77.038577 7.178714 71
  79.054227 13.50987 134
  80.049476 4.06226 40
  81.057301 4.504161 44
  81.069877 39.331141 392
  82.065126 45.013488 449
  82.098831 1.212025 12
  84.080776 5.087051 50
  91.054227 7.65992 76
  93.069877 9.285242 92
  94.065126 4.179742 41
  95.072951 9.727646 97
  98.096426 1.243034 12
  108.080776 7.22807 72
  110.096426 66.889039 668
  118.02874 99.999999 999
  118.073679 3.237191 32
  118.086255 1.999131 19
  120.04439 8.813254 88
  128.10699 14.997818 149
  132.04439 2.248616 22
  145.039639 14.790378 147
  146.023655 23.46377 234
  146.06004 1.169393 11
  153.102239 6.157604 61
  163.050204 2.683595 26
  175.050204 1.752295 17
  199.086589 1.658459 16
  254.128789 4.129322 41
  272.139353 5.901247 58
//