ACCESSION: MSBNK-Keio_Univ-KO009157
RECORD_TITLE: Pendimethalin; LC-ESI-IT; MS2; m/z: 282; [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 P183

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

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

PK$SPLASH: splash10-03di-0090000000-b7a6f1210ce5e081434e
PK$ANNOTATION: m/z struct. num formula mass
  212.1 1 1 C8H10N3O4 212.06713
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  78.0 249.90 1
  80.2 334.68 1
  81.1 380.85 1
  84.2 100.41 1
  88.1 79.68 1
  91.1 632.07 1
  92.1 683.55 1
  93.0 1462.61 1
  94.1 101.33 1
  103.0 1147.00 1
  106.1 669.19 1
  107.0 321.66 1
  108.0 225.59 1
  112.5 241.98 1
  114.4 616.31 1
  115.1 100.99 1
  117.1 70.93 1
  118.1 2324.37 1
  119.2 442.77 1
  120.2 116.76 1
  121.1 1087.31 1
  122.0 161.02 1
  125.9 303.35 1
  128.9 1172.80 1
  131.0 147.62 1
  135.0 505.75 1
  136.0 2276.43 1
  142.6 616.88 1
  145.1 102.73 1
  147.1 334.92 1
  148.1 212.41 1
  149.0 4953.89 2
  150.1 2761.81 1
  164.0 1158.54 1
  166.1 984.63 1
  167.1 170.06 1
  175.1 413.98 1
  177.0 299.37 1
  178.0 436.84 1
  187.1 261.45 1
  187.9 568.27 1
  194.1 24968.71 12
  195.0 1644.11 1
  208.2 246.23 1
  211.0 102.73 1
  212.1 2115675.20 999
  213.1 14809.24 7
  214.3 510.60 1
  219.1 1095.12 1
  230.0 946.70 1
  232.7 90.20 1
  236.1 430.26 1
  237.0 607.23 1
  237.9 79.09 1
  241.9 446.93 1
  245.1 136.05 1
  263.9 559.33 1
  281.3 1417.30 1
  282.2 50677.85 24
  283.3 234.46 1
  292.3 140.30 1
//