MassBank Record: MSBNK-Keio_Univ-KO009117
ACCESSION: MSBNK-Keio_Univ-KO009117
RECORD_TITLE: Methylene blue; LC-ESI-IT; MS2; m/z: 284; [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 M047
CH$NAME: Methylene blue
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H18N3S+
CH$EXACT_MASS: 284.12214
CH$SMILES: CN(C)c(c3)cc([s+1]1)c(c3)nc(c2)c(cc(N(C)C)c2)1
CH$IUPAC: InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
CH$LINK: CAS
61-73-4
CH$LINK: KEGG
C00220
CH$LINK: NIKKAJI
J237.220G
CH$LINK: PUBCHEM
SID:3520
CH$LINK: INCHIKEY
RBTBFTRPCNLSDE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3047009
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 284
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-014i-0090000000-66627aab76bec0253023
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
79.2 4.07 1
81.1 126.91 4
82.2 14.42 1
83.1 5.72 1
84.2 18.86 1
85.2 68.32 2
86.2 2.31 1
89.2 22.04 1
91.1 139.36 5
93.1 21.59 1
95.1 151.22 5
96.1 13.24 1
97.1 86.46 3
98.2 5.04 1
99.0 27.83 1
100.0 8.14 1
101.0 13.07 1
102.1 341.55 12
103.0 14.17 1
105.0 54.28 2
106.1 2.24 1
107.1 11.76 1
109.1 133.25 5
110.1 19.59 1
111.1 36.04 1
112.1 8.52 1
113.0 9.66 1
116.2 25.38 1
117.1 53.80 2
117.9 6.48 1
119.0 4.86 1
120.1 20.83 1
121.1 11.45 1
123.1 44.18 2
124.2 7.24 1
125.0 60.45 2
126.7 2.31 1
129.1 9.76 1
130.1 5.93 1
132.0 9.21 1
133.1 7.55 1
134.0 14.93 1
135.2 34.00 1
137.1 124.91 4
138.1 15.62 1
139.2 20.42 1
143.2 6.69 1
144.1 30.52 1
145.1 44.94 2
146.1 8.28 1
148.1 6.41 1
151.1 29.55 1
152.0 178.60 6
153.0 66.87 2
154.0 4.04 1
155.2 11.24 1
159.1 14.69 1
160.2 5.83 1
162.0 13.93 1
163.0 7.00 1
164.9 32.80 1
165.8 3.00 1
166.9 58.42 2
168.0 2.48 1
169.0 19.48 1
170.9 12.21 1
172.0 5.07 1
174.0 7.45 1
176.0 11.24 1
177.2 12.17 1
178.1 193.43 7
180.0 2.28 1
181.1 24.31 1
182.0 6.62 1
183.1 23.42 1
184.0 1.76 1
185.0 15.10 1
187.0 38.42 1
187.9 38.07 1
189.0 8.28 1
191.1 23.55 1
192.1 14.31 1
194.2 36.18 1
195.1 6.17 1
197.1 1.24 1
198.0 35.93 1
199.1 37.25 1
200.1 70.32 2
201.1 8.48 1
203.0 11.45 1
204.3 5.17 1
205.1 10.17 1
208.2 16.52 1
209.3 49.83 2
210.1 39.07 1
211.2 111.84 4
212.2 32.38 1
213.2 6.45 1
215.1 13.83 1
216.1 5.24 1
218.2 7.93 1
219.1 9.07 1
221.0 5.55 1
223.2 23.00 1
224.1 3.41 1
225.1 35.49 1
226.1 103.32 4
227.0 134.25 5
228.0 264.41 9
229.1 219.60 8
230.1 59.45 2
231.0 74.42 3
236.2 129.08 4
237.1 21.83 1
238.1 25.17 1
239.1 65.28 2
240.1 2781.68 96
241.1 4886.20 169
242.1 1257.39 44
243.1 394.45 14
244.0 102.35 4
245.1 48.42 2
245.9 22.80 1
247.1 22.62 1
247.9 8.17 1
248.9 34.62 1
250.3 18.83 1
251.2 142.74 5
252.2 260.02 9
253.1 66.04 2
254.1 782.28 27
255.1 158.19 5
256.1 112.32 4
257.1 70.87 2
258.3 29.00 1
263.0 33.07 1
263.9 11.24 1
265.1 14.93 1
266.1 39.49 1
267.1 42.97 1
268.1 23383.54 810
269.1 28828.43 999
270.1 4157.05 144
271.1 742.76 26
272.1 322.82 11
273.0 39.80 1
274.0 8.90 1
275.1 11.10 1
282.2 14.28 1
284.2 6335.93 220
285.2 322.24 11
286.2 207.88 7
287.2 70.80 2
289.0 3.48 1
290.9 58.04 2
291.7 233.98 8
293.2 13.14 1
293.9 24.28 1
296.1 72.63 3
296.9 65.42 2
298.1 39.04 1
299.2 21.52 1
300.1 38.38 1
300.8 45.69 2
302.2 22.24 1
304.2 1.66 1
305.2 1.62 1
306.9 19.62 1
308.1 1.97 1
309.1 3.17 1
313.4 4.38 1
316.2 6.52 1
324.2 5.31 1
329.5 3.38 1
//