ACCESSION: MSBNK-EPA-ENTACT_AGILENT000440
RECORD_TITLE: Metepa; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a4i-9000000000-890fbcece09858d55b17
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39.022927 2.035812 20
  41.038577 26.06025 260
  42.033826 2.052786 20
  42.046402 1.498877 14
  43.017841 1.380937 13
  43.041651 4.133929 41
  43.054227 1.329807 13
  44.049476 1.275944 12
  45.984112 6.328073 63
  46.968128 42.485751 424
  46.991937 1.334201 13
  48.983778 5.144618 51
  54.033826 13.244851 132
  56.049476 99.999999 999
  56.074938 4.987868 49
  56.094414 2.936927 29
  56.988863 1.328715 13
  57.033491 4.052305 40
  57.057301 6.678053 66
  58.065126 31.424291 313
  59.072951 1.094262 10
  59.999451 1.24738 12
  63.994366 3.144413 31
  68.049476 1.033033 10
  73.027063 1.444349 14
  73.979027 4.17629 41
  74.015101 1.702834 17
  75.994366 8.983852 89
  80.049476 1.402219 14
  81.057301 1.152515 11
  83.060375 2.764146 27
  85.007276 4.449302 44
  86.015101 28.448102 284
  86.999428 1.203741 12
  94.065126 1.795075 17
  99.01035 1.007655 10
  101.026001 2.457129 24
  102.010016 7.440578 74
  104.025666 6.770768 67
//