MassBank Record: MSBNK-Keio_Univ-KO009046
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
//