ACCESSION: MSBNK-Keio_Univ-KO009046
RECORD_TITLE: 4,4'-Methylene bis(o-chloroaniline); LC-ESI-IT; MS2; m/z: 267; [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 M142

CH$NAME: 4,4'-Methylene bis(o-chloroaniline)
CH$NAME: 4,4'-Methylene-bis-(2-chloroaniline)
CH$NAME: Methylenebis(chloroaniline)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₂Cl₂N₂
CH$EXACT_MASS: 266.03775
CH$SMILES: Nc(c2)c(Cl)cc(c2)Cc(c1)cc(Cl)c(N)c1
CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
CH$LINK: CAS 101-14-4
CH$LINK: KEGG C10999
CH$LINK: PUBCHEM 13182
CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020865

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 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001l-0690000000-a12e03554997cff46e69
PK$ANNOTATION: m/z struct. num formula mass
  140.0 1 1 C7H7ClN 140.0267
  231.1 1 1 C13H12ClN2 231.0689
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  74.2 7.98 1
  77.1 786.28 4
  78.1 21.29 1
  81.2 48.68 1
  88.1 140.06 1
  90.2 10.41 1
  92.1 158.53 1
  93.1 382.51 2
  95.1 127.55 1
  96.1 119.96 1
  99.0 1080.49 5
  100.1 108.24 1
  101.0 14.39 1
  103.3 105.56 1
  104.1 10562.73 51
  105.1 674.37 3
  106.1 553.53 3
  111.0 9.08 1
  113.1 615.99 3
  114.1 436.52 2
  115.1 116.04 1
  117.0 92.01 1
  119.0 14.62 1
  123.1 133.16 1
  127.1 57.29 1
  128.0 2214.21 11
  130.0 9.33 1
  131.9 90.95 1
  133.1 22.77 1
  137.0 28.47 1
  140.0 104814.64 503
  141.0 383.09 2
  142.1 144.89 1
  143.0 295.51 1
  144.1 25.49 1
  145.0 34.62 1
  146.8 106.78 1
  149.0 294.85 1
  150.0 461.09 2
  151.0 268.48 1
  152.0 321.72 2
  153.0 259.78 1
  154.0 267.40 1
  155.0 614.94 3
  157.3 26.75 1
  158.1 7.36 1
  159.1 67.64 1
  161.6 33.77 1
  162.9 15.54 1
  164.0 90.48 1
  164.9 140.63 1
  166.0 57.59 1
  167.0 535.22 3
  168.1 5539.05 27
  169.1 877.09 4
  171.1 70.06 1
  173.4 12.69 1
  175.0 91.86 1
  176.1 10.74 1
  176.9 8.13 1
  178.1 1370.78 7
  179.1 1043.03 5
  180.1 1810.72 9
  182.1 27.41 1
  183.1 55.78 1
  185.1 157.89 1
  187.1 225.15 1
  188.0 69.03 1
  189.8 686.58 3
  192.1 147.61 1
  193.0 77.93 1
  194.1 228.97 1
  195.1 13327.45 64
  196.1 8862.78 43
  197.1 376.57 2
  203.1 26.39 1
  203.9 117.98 1
  205.1 43.31 1
  206.1 48.70 1
  209.0 25.95 1
  210.1 1923.43 9
  211.1 1704.01 8
  213.1 101.31 1
  214.0 4104.24 20
  215.0 266.56 1
  216.0 406.22 2
  218.0 50.26 1
  219.0 9.67 1
  220.1 15.74 1
  222.0 5.64 1
  223.1 209.29 1
  224.0 12.87 1
  225.2 81.95 1
  229.0 341.64 2
  230.1 159.14 1
  231.1 208311.83 999
  232.1 908.09 4
  233.0 82.57 1
  234.1 728.26 3
  235.3 166.82 1
  238.1 638.71 3
  239.1 229.13 1
  241.1 11.39 1
  244.0 15.69 1
  248.1 151.73 1
  249.2 511.80 2
  250.1 316.12 2
  252.2 22.59 1
  255.9 31.00 1
  260.6 17.54 1
  266.2 443.86 2
  267.0 3878.14 19
  267.9 33.28 1
  268.9 16.62 1
  279.1 137.66 1
  280.1 11.23 1
  290.6 125.24 1
  300.1 37.31 1
//