ACCESSION: MSBNK-EPA-ENTACT_AGILENT000441
RECORD_TITLE: Metepa; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Metepa
CH$NAME: DTXSID5020815
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈N₃OP
CH$EXACT_MASS: 215.1187487087
CH$SMILES: CC1CN1P(=O)(N1CC1C)N1CC1C
CH$IUPAC: InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 57-39-6
CH$LINK: INCHIKEY AVUYXHYHTTVPRX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60976

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 216.1260251604
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-9720000000-4a5cfca74ab163496ba0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  41.038577 2.936259 29
  56.049476 100 999
  56.074938 5.013015 50
  56.094414 2.912297 29
  57.057301 3.088338 30
  58.065126 92.081141 919
  58.090588 4.65445 46
  58.110065 2.632521 26
  59.072951 3.085456 30
  70.065126 1.225323 12
  79.054227 1.931324 19
  86.015101 8.633942 86
  94.065126 2.460553 24
  96.080776 11.622885 116
  98.096426 7.036847 70
  101.026001 2.10214 21
  102.010016 20.446065 204
  103.041651 1.492534 14
  104.025666 68.078313 680
  104.062362 2.519201 25
  104.081838 1.558757 15
  105.032149 2.447488 24
  106.041316 1.896827 18
  117.020915 1.626139 16
  119.036565 12.47501 124
  130.041316 4.304419 43
  130.090588 1.177126 11
  141.057611 4.562825 45
  142.041627 7.715763 77
  159.068176 43.081699 430
  159.117137 1.377693 13
  160.076001 2.804267 28
  161.083826 14.638285 146
  162.091651 1.126534 11
  216.126025 75.836465 757
//