ACCESSION: MSBNK-Keio_Univ-KO009158
RECORD_TITLE: Pendimethalin; LC-ESI-IT; MS3; m/z: 282/212; [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: [MS2] KO009157

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.60

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

PK$SPLASH: splash10-0006-1900000000-298fe514619b79c5cfa3
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  53.1 14.08 1
  54.3 33.04 1
  55.2 173.17 1
  56.2 52.85 1
  62.2 19.52 1
  63.2 534.21 3
  64.1 415.81 2
  65.2 1038.96 6
  66.1 2074.34 12
  67.1 1556.99 9
  68.2 3228.67 19
  69.1 171.98 1
  70.1 109.25 1
  73.3 19.56 1
  74.1 139.74 1
  75.1 52.05 1
  76.1 496.58 3
  77.1 551.86 3
  78.1 4666.95 28
  79.1 1080.12 6
  80.1 8384.89 50
  81.1 3020.58 18
  82.1 1159.48 7
  84.1 75.81 1
  85.1 22.52 1
  88.0 389.05 2
  90.1 547.19 3
  91.1 14488.63 86
  92.1 2120.98 13
  93.1 6200.52 37
  94.1 2974.41 18
  95.1 910.15 5
  96.1 4561.89 27
  97.1 349.95 2
  98.1 106.17 1
  103.0 5146.11 30
  104.1 485.25 3
  105.1 2674.80 16
  106.1 3396.48 20
  107.1 7103.79 42
  108.1 6100.55 36
  109.1 2241.42 13
  110.1 380.28 2
  111.0 375.82 2
  112.0 330.64 2
  113.2 122.09 1
  114.1 366.19 2
  115.2 39.16 1
  116.0 141.34 1
  117.1 1883.83 11
  118.1 27272.52 162
  119.1 6020.82 36
  120.0 2615.62 15
  121.0 7507.83 44
  122.1 1123.28 7
  123.0 405.64 2
  124.1 1191.33 7
  125.1 101.10 1
  126.1 298.68 2
  128.1 86.09 1
  130.1 2508.06 15
  131.0 4116.19 24
  132.0 1164.30 7
  133.0 1112.35 7
  134.1 1369.92 8
  135.1 11205.99 66
  136.1 17413.11 103
  137.0 308.40 2
  139.0 942.39 6
  139.9 154.14 1
  143.9 71.45 1
  145.0 1938.75 11
  146.0 1664.75 10
  147.1 2438.88 14
  148.0 4375.28 26
  149.1 21105.71 125
  150.1 239.06 1
  151.1 542.33 3
  151.9 101.82 1
  156.9 101.17 1
  158.1 199.34 1
  159.1 501.29 3
  160.0 787.28 5
  161.1 19.72 1
  163.0 136.65 1
  164.0 9411.75 56
  165.0 2026.92 12
  166.1 6900.75 41
  167.0 244.26 1
  167.9 59.88 1
  170.1 30.20 1
  171.1 167.94 1
  174.2 32.28 1
  175.1 70.52 1
  176.1 716.75 4
  177.0 3214.65 19
  178.1 3056.55 18
  179.0 507.26 3
  182.1 103.45 1
  187.1 235.82 1
  192.1 42.40 1
  193.3 13.24 1
  194.0 168667.14 999
  195.1 17196.98 102
  195.9 111.65 1
  212.1 13439.97 80
  213.1 1037.13 6
  214.2 21.52 1
  221.2 38.77 1
  226.4 74.57 1
  229.1 40.92 1
  235.1 10.52 1
  236.2 63.29 1
  238.0 77.17 1
  241.2 57.25 1
  242.5 33.21 1
  245.2 32.96 1
  246.7 55.60 1
  253.6 30.84 1
  260.4 13.04 1
  261.5 12.60 1
  268.0 82.93 1
  269.6 13.48 1
  278.9 305.86 2
  280.1 24.40 1
  299.9 7.56 1
  306.9 35.80 1
  310.2 22.84 1
  325.1 52.49 1
//