ACCESSION: MSBNK-Keio_Univ-KO009159
RECORD_TITLE: Pendimethalin; LC-ESI-IT; MS4; m/z: 282/212/194; [M+H]+
DATE: 2011.12.05 (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 P183
COMMENT: [MS3] KO009158

CH$NAME: Prowl(TM)
CH$NAME: Pendimethalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.13756
CH$SMILES: CCC(CC)Nc(c([N+1]([O-1])=O)1)c([N+1]([O-1])=O)c(C)c(C)c1
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS 40487-42-1
CH$LINK: KEGG C11019
CH$LINK: NIKKAJI J1.892I
CH$LINK: PUBCHEM SID:13202
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7024245

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.60/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 282/212/194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00kr-2900000000-2b5485e2dab72af9ec75
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  56.2 9.44 12
  64.1 17.55 22
  65.1 12.11 15
  66.1 39.99 50
  67.2 59.88 74
  68.2 63.54 79
  70.0 8.67 11
  73.0 1.67 2
  75.9 3.11 4
  77.0 4.22 5
  78.1 52.88 66
  79.1 17.10 21
  80.1 130.43 162
  81.1 102.43 127
  82.1 27.33 34
  84.2 9.78 12
  88.1 3.11 4
  91.1 73.88 92
  92.1 46.77 58
  93.1 184.53 229
  94.0 64.65 80
  95.1 13.33 17
  96.1 78.10 97
  97.0 13.67 17
  103.0 5.55 7
  104.0 2.00 2
  105.0 25.55 32
  106.1 95.31 118
  107.1 283.15 351
  108.1 78.87 98
  109.0 40.21 50
  110.9 5.22 6
  112.1 4.67 6
  114.1 1.78 2
  117.1 1.55 2
  118.1 281.82 350
  119.1 103.21 128
  120.1 45.54 57
  121.0 292.08 362
  122.0 27.11 34
  124.1 22.22 28
  125.8 10.55 13
  130.1 10.89 14
  131.0 22.22 28
  132.0 32.44 40
  133.0 30.22 37
  134.1 32.99 41
  135.0 387.06 480
  136.0 805.07 999
  139.0 50.66 63
  141.1 2.78 3
  142.1 10.55 13
  145.0 12.77 16
  145.9 15.33 19
  147.0 29.88 37
  148.0 37.99 47
  149.1 525.92 653
  150.1 4.44 6
  151.3 9.33 12
  160.0 23.55 29
  164.0 171.53 213
  165.0 7.66 10
  166.0 490.84 609
  167.9 2.22 3
  176.1 22.33 28
  177.0 28.33 35
  178.9 21.23 26
  186.0 17.21 21
  194.0 36.66 45
  195.0 21.34 26
  217.2 4.33 5
  218.4 5.78 7
  219.8 1.33 2
  224.2 11.66 14
  225.2 3.33 4
  226.1 1.11 1
  229.1 4.00 5
  231.1 4.22 5
  234.9 2.89 4
  252.8 7.22 9
  309.4 9.55 12
//