ACCESSION: MSBNK-Keio_Univ-KO009151
RECORD_TITLE: Pirimicarb; LC-ESI-IT; MS2; m/z: 239; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P177

CH$NAME: Pirimicarb
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₄O₂
CH$EXACT_MASS: 238.14298
CH$SMILES: CN(C)C(=O)Oc(n1)c(C)c(C)nc(N(C)C)1
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS 23103-98-2
CH$LINK: KEGG C11079
CH$LINK: NIKKAJI J1.871F
CH$LINK: PUBCHEM SID:13261
CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1032569

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-2900000000-eceb4bc909c291e7a2c3
PK$ANNOTATION: m/z struct. num formula mass
  72.2 1 1 C3H6NO 72.04494
  166.1 1 1 C8H12N3O 166.09804
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  72.2 1133703.76 432
  73.1 3006.06 1
  74.0 202.90 1
  75.2 410.61 1
  82.6 171.24 1
  83.2 4822.96 2
  85.1 13189.57 5
  89.2 197.74 1
  96.0 566.95 1
  108.9 3489.66 1
  110.1 2285.28 1
  113.1 162.08 1
  124.0 539.23 1
  125.1 378.28 1
  137.1 45796.02 17
  138.0 1603.62 1
  149.1 3019.16 1
  150.1 20605.93 8
  151.1 1143.19 1
  163.1 700.20 1
  165.0 1905.94 1
  166.1 140580.91 54
  167.1 2729.57 1
  168.1 778.33 1
  180.1 1182.77 1
  181.4 883.66 1
  182.1 2621377.76 999
  183.2 11786.39 4
  185.4 144.96 1
  194.1 35658.76 14
  195.2 997049.45 380
  196.2 5340.88 2
  197.0 707.87 1
  221.1 159.98 1
  239.2 68441.15 26
//