ACCESSION: MSBNK-EPA-ENTACT_AGILENT000439
RECORD_TITLE: Metepa; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-9400000000-a4955a336ba4fbcd8e71
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.038577 8.366409 83
  45.984112 1.320337 13
  46.968128 3.308321 33
  54.033826 4.417041 44
  56.049476 99.999996 999
  56.074938 5.464002 54
  56.094414 3.261675 32
  57.033491 2.451914 24
  57.057301 3.404758 34
  58.065126 75.333375 752
  58.090588 3.849606 38
  58.110065 2.166392 21
  59.072951 2.461671 24
  63.994366 1.769032 17
  70.065126 1.064447 10
  73.979027 2.166407 21
  75.994366 3.940303 39
  79.054227 2.004286 20
  83.060375 1.886723 18
  86.015101 22.520255 224
  94.065126 2.931858 29
  96.080776 6.223561 62
  98.096426 2.376268 23
  99.01035 1.22483 12
  101.026001 2.975299 29
  102.010016 29.657182 296
  103.016498 1.41125 14
  103.041651 1.324127 13
  104.025666 55.033249 549
  104.062362 2.049912 20
  104.081838 1.274528 12
  105.032149 1.972966 19
  106.041316 1.226672 12
  112.030752 1.465325 14
  117.020915 1.275903 12
  119.036565 7.213073 72
  120.056966 1.000616 9
  130.041316 1.149794 11
  130.090588 2.014615 20
  141.057611 3.963779 39
  142.041627 2.251987 22
  159.068176 3.016768 30
//