MassBank Record: MSBNK-Keio_Univ-KO004220
ACCESSION: MSBNK-Keio_Univ-KO004220
RECORD_TITLE: Timolol; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T098
CH$NAME: Timolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H24N4O3S
CH$EXACT_MASS: 316.15691
CH$SMILES: OC(CNC(C)(C)C)COc(n2)c(ns2)N(C1)CCOC1
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
CH$LINK: KEGG
C07683
CH$LINK: PUBCHEM
SID:9885
CH$LINK: INCHIKEY
BLJRIMJGRPQVNF-JTQLQIEISA-N
CH$LINK: COMPTOX
DTXSID4023674
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9300000000-617e94c43fe73fa575e6
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
30.100 222772.5 1
40.900 1173268.5 7
44.200 311881.5 2
45.100 311881.5 2
55.000 79208.0 1
56.200 31732705.0 192
57.300 43628756.5 264
58.300 376238.0 2
58.900 74257.5 1
60.100 430693.5 3
62.100 539604.5 3
62.600 24752.5 1
66.800 49505.0 1
68.000 247525.0 1
69.000 1074258.5 6
70.200 623763.0 4
70.900 242574.5 1
71.800 519802.5 3
72.900 64356.5 1
74.000 165153630.5 999
75.200 198020.0 1
76.100 361386.5 2
76.700 44554.5 1
78.300 59406.0 1
80.900 34653.5 1
83.100 103960.5 1
84.100 252475.5 2
85.000 618812.5 4
86.100 5900996.0 36
87.700 128713.0 1
88.200 653466.0 4
88.600 89109.0 1
90.100 217822.0 1
92.300 19802.0 1
94.600 59406.0 1
95.100 396040.0 2
96.200 158416.0 1
97.000 118812.0 1
98.000 163366.5 1
98.900 2178220.0 13
100.100 371287.5 2
101.000 1316833.0 8
101.900 212871.5 1
103.200 519802.5 3
104.200 920793.0 6
106.200 29703.0 1
109.100 34653.5 1
110.100 94059.5 1
111.200 282178.5 2
112.200 272277.5 2
113.100 33514885.0 203
115.300 594060.0 4
116.200 163366.5 1
117.000 252475.5 2
118.100 960397.0 6
120.400 153465.5 1
123.200 123762.5 1
124.000 74257.5 1
125.200 153465.5 1
126.100 128713.0 1
127.100 2386141.0 14
128.100 1193070.5 7
128.800 138614.0 1
130.000 455446.0 3
131.000 128713.0 1
131.900 277228.0 2
136.300 29703.0 1
141.200 79208.0 1
142.100 178218.0 1
144.200 23143587.5 140
145.200 5851491.0 35
145.800 24752.5 1
150.200 24752.5 1
151.900 84158.5 1
154.300 346535.0 2
154.900 24752.5 1
156.400 74257.5 1
157.200 49505.0 1
158.000 450495.5 3
159.000 1549506.5 9
159.900 173267.5 1
165.000 29703.0 1
167.100 539604.5 3
168.100 128713.0 1
170.100 1524754.0 9
171.000 89109.0 1
172.300 1846536.5 11
173.100 29703.0 1
180.200 69307.0 1
181.200 39604.0 1
182.300 59406.0 1
185.100 123762.5 1
186.200 277228.0 2
187.400 178218.0 1
188.200 20529723.5 124
194.400 74257.5 1
200.400 400990.5 2
214.300 34653.5 1
243.300 34653.5 1
244.400 3207924.0 19
//