MassBank Record: MSBNK-Keio_Univ-KO002625
ACCESSION: MSBNK-Keio_Univ-KO002625
RECORD_TITLE: Cyprodinil; LC-ESI-QQ; MS2; CE:40 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 C172
CH$NAME: Cyprodinil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.12660
CH$SMILES: Cc(n2)cc(nc2Nc(c3)cccc3)C(C1)C1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS
121552-61-2
CH$LINK: KEGG
C10914
CH$LINK: NIKKAJI
J682.437D
CH$LINK: PUBCHEM
SID:13097
CH$LINK: INCHIKEY
HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1032359
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-054o-6920000000-14c1278d0b8354809764
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
41.100 123762.5 8
42.000 301980.5 18
44.100 103960.5 6
54.300 39604.0 2
55.300 54455.5 3
56.300 49505.0 3
58.100 34653.5 2
65.100 1648516.5 101
66.900 1742576.0 107
68.100 935644.5 57
69.800 59406.0 4
71.100 29703.0 2
73.700 29703.0 2
76.900 2836636.5 174
77.800 480198.5 29
79.000 3371290.5 206
80.000 1970299.0 121
81.100 2366339.0 145
82.300 1044555.5 64
83.200 287129.0 18
84.200 549505.5 34
85.300 34653.5 2
87.000 49505.0 3
89.100 346535.0 21
89.300 123762.5 8
91.200 8049513.0 492
92.100 5896045.5 361
93.000 16331699.5 999
94.100 1188120.0 73
95.100 371287.5 23
96.400 217822.0 13
97.000 44554.5 3
98.000 49505.0 3
98.800 89109.0 5
101.200 44554.5 3
102.100 89109.0 5
103.000 113861.5 7
104.100 980199.0 60
105.400 415842.0 25
106.200 8306939.0 508
107.200 1049506.0 64
108.300 12767339.5 781
109.200 1504952.0 92
110.000 153465.5 9
115.100 445545.0 27
116.200 2415844.0 148
117.200 2935646.5 180
118.300 7816839.5 478
119.200 5311886.5 325
120.200 128713.0 8
121.300 44554.5 3
122.300 79208.0 5
123.000 544555.0 33
124.100 153465.5 9
127.300 262376.5 16
128.100 301980.5 18
128.900 113861.5 7
129.300 54455.5 3
130.200 306931.0 19
131.000 1722774.0 105
132.100 2198022.0 134
133.200 3099013.0 190
134.000 267327.0 16
134.800 108911.0 7
137.000 59406.0 4
140.300 183168.5 11
141.200 74257.5 5
142.300 737624.5 45
143.200 2074259.5 127
144.200 2000002.0 122
145.200 1039605.0 64
147.100 39604.0 2
148.400 183168.5 11
150.200 39604.0 2
152.300 79208.0 5
154.400 143564.5 9
155.200 94059.5 6
156.000 237624.0 15
157.100 306931.0 19
158.300 306931.0 19
159.200 678218.5 41
160.200 29703.0 2
165.300 301980.5 18
166.300 118812.0 7
167.300 1193070.5 73
168.200 1391090.5 85
169.200 970298.0 59
170.100 198020.0 12
171.100 272277.5 17
180.000 138614.0 8
180.900 405941.0 25
182.300 608911.5 37
183.100 925743.5 57
184.100 1509902.5 92
185.300 1079209.0 66
191.300 188119.0 12
192.500 123762.5 8
193.400 1158417.0 71
194.300 1589110.5 97
195.200 133663.5 8
196.300 267327.0 16
197.300 455446.0 28
198.300 623763.0 38
199.500 306931.0 19
200.400 64356.5 4
206.000 84158.5 5
207.100 1108912.0 68
208.200 945545.5 58
209.200 1297031.0 79
210.100 2836636.5 174
211.400 658416.5 40
224.200 836634.5 51
226.400 13089122.0 801
//
system version 2.2.8-SNAPSHOT