ACCESSION: MSBNK-Keio_Univ-KO009160
RECORD_TITLE: Pendimethalin; LC-ESI-IT; MS4; m/z: 282/212/118; [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 0.50/0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 282/212/118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00kf-9500000000-377d6b83350972bbfebe
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  52.2 2.40 11
  54.1 1.70 8
  57.2 9.58 44
  66.2 3.49 16
  67.1 41.66 192
  68.2 6.89 32
  78.1 29.23 135
  79.1 1.90 9
  80.1 30.76 142
  81.1 9.59 44
  82.0 1.20 6
  86.0 5.71 26
  90.0 32.19 148
  91.1 216.69 999
  92.2 10.39 48
  93.1 10.31 48
  94.1 7.69 35
  96.1 27.38 126
  106.0 5.09 23
  107.1 3.10 14
  109.3 13.59 63
  110.1 14.78 68
  117.0 36.80 170
  118.1 48.09 222
  118.9 24.95 115
  133.0 37.06 171
  134.0 16.00 74
  136.1 30.40 140
  137.1 3.10 14
  137.9 1.40 6
  148.9 17.10 79
  150.0 12.88 59
  172.1 2.90 13
  230.0 3.10 14
//