ACCESSION: MSBNK-Keio_Univ-KO009255
RECORD_TITLE: Propiconazole; LC-ESI-IT; MS2; m/z: 342; [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 T108

CH$NAME: Tilt(TM)
CH$NAME: Tilt (TM)
CH$NAME: Propiconazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₇Cl₂N₃O₂
CH$EXACT_MASS: 341.06978
CH$SMILES: CCCC(C3)OC(O3)(Cn(c2)ncn2)c(c1)c(Cl)cc(Cl)c1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS 60207-90-1
CH$LINK: KEGG C11121
CH$LINK: NIKKAJI J18.426H
CH$LINK: PUBCHEM SID:13303
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8024280

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 1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 342
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0930000000-e19f2c80abc306752ea3
PK$ANNOTATION: m/z struct. num formula mass
  187.0 1 1 C8H5Cl2O 186.97175
  273.1 1 1 C13H15Cl2O2 273.04491
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  88.9 816.15 1
  97.0 213.58 1
  99.0 395.34 1
  102.1 94.85 1
  105.1 72.90 1
  109.2 99.10 1
  113.1 311.18 1
  123.0 12599.47 13
  124.0 738.63 1
  125.1 803.24 1
  131.2 151.73 1
  132.9 538.94 1
  137.1 755.00 1
  138.2 65.68 1
  141.0 283.47 1
  142.2 472.44 1
  147.0 170.08 1
  151.1 45.85 1
  152.0 633.26 1
  153.1 214.81 1
  155.1 87.90 1
  156.1 135.03 1
  159.0 980252.15 999
  159.6 465.43 1
  161.0 1065.85 1
  161.8 57.55 1
  169.0 1184.23 1
  170.9 56.40 1
  173.0 19655.71 20
  174.1 370.34 1
  175.0 512.88 1
  179.9 228.04 1
  181.1 68.88 1
  183.8 540.36 1
  185.2 978.80 1
  186.1 1420.33 1
  187.0 54553.07 56
  188.1 66.25 1
  190.1 69.85 1
  190.9 2753.19 3
  193.1 67.45 1
  197.1 463.03 1
  204.3 1986.67 2
  205.0 239554.19 244
  205.9 398.63 1
  211.0 317.34 1
  213.0 662.06 1
  215.0 2669.63 3
  216.9 234.29 1
  220.0 1331.78 1
  220.9 234.52 1
  223.0 2491.59 3
  224.7 625.74 1
  226.4 51.00 1
  227.2 89.90 1
  227.9 76.68 1
  229.0 613.10 1
  230.0 358.45 1
  231.0 209.03 1
  233.7 102.06 1
  235.3 111.90 1
  236.8 91.38 1
  238.1 385.40 1
  241.2 81.15 1
  250.9 220.02 1
  252.9 290.97 1
  254.0 42.75 1
  255.2 340.50 1
  256.0 3274.12 3
  258.0 216.04 1
  259.0 8967.27 9
  270.0 266.48 1
  272.2 571.73 1
  273.1 97233.99 99
  279.0 54.65 1
  285.4 379.01 1
  298.1 388.97 1
  298.9 322.86 1
  301.9 49.37 1
  312.1 243.11 1
  315.1 160.96 1
  324.3 881.68 1
  325.0 63.50 1
  329.2 138.88 1
  342.1 5566.95 6
  354.1 104.08 1
  354.8 202.29 1
  366.6 75.30 1
  386.0 431.43 1
  389.9 49.68 1
//