MassBank Record: MSBNK-Keio_Univ-KO003915
ACCESSION: MSBNK-Keio_Univ-KO003915
RECORD_TITLE: Pendimethalin; 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 P183
CH$NAME: Prowl (TM)
CH$NAME: Pendimethalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H19N3O4
CH$EXACT_MASS: 281.13756
CH$SMILES: CCC(CC)Nc(c([N+1]([O-1])=O)1)c([N+1]([O-1])=O)c(C)c(C)c1
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS
40487-42-1
CH$LINK: KEGG
C11019
CH$LINK: NIKKAJI
J1.892I
CH$LINK: PUBCHEM
SID:13202
CH$LINK: INCHIKEY
CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7024245
AC$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$FOCUSED_ION: PRECURSOR_M/Z 282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-6900000000-6525aefb7fbba0a3fdb1
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
40.900 277228.0 40
42.100 19802.0 3
43.100 4490103.5 654
43.900 14851.5 2
53.100 420792.5 61
54.100 108911.0 16
55.300 128713.0 19
56.300 49505.0 7
59.200 44554.5 6
64.100 193069.5 28
65.100 678218.5 99
66.200 1108912.0 161
67.000 816832.5 119
68.200 297030.0 43
69.100 158416.0 23
70.000 158416.0 23
71.000 1603962.0 234
72.800 34653.5 5
76.100 277228.0 40
77.200 445545.0 65
78.000 2019804.0 294
79.100 856436.5 125
80.200 2094061.5 305
81.200 534654.0 78
82.200 158416.0 23
83.300 74257.5 11
85.200 44554.5 6
86.300 59406.0 9
88.700 34653.5 5
90.200 490099.5 71
91.000 6861393.0 999
92.100 3683172.0 536
93.100 1099011.0 160
94.200 861387.0 125
95.100 292079.5 43
96.200 683169.0 99
97.000 29703.0 4
97.800 74257.5 11
101.900 178218.0 26
103.200 1787130.5 260
104.200 950496.0 138
105.300 1103961.5 161
106.000 1455447.0 212
107.000 757426.5 110
108.300 599010.5 87
109.200 321782.5 47
110.200 113861.5 17
111.400 34653.5 5
114.200 59406.0 9
116.200 99010.0 14
117.100 1579209.5 230
118.100 3049508.0 444
119.100 4282182.5 623
120.100 1955447.5 285
121.200 856436.5 125
122.400 514852.0 75
123.100 79208.0 12
124.000 89109.0 13
125.900 346535.0 50
129.000 722773.0 105
130.000 1173268.5 171
130.900 1465348.0 213
132.000 455446.0 66
133.300 326733.0 48
134.000 336634.0 49
135.200 668317.5 97
135.900 227723.0 33
138.300 69307.0 10
140.500 148515.0 22
141.900 29703.0 4
145.000 148515.0 22
145.900 113861.5 17
147.000 2024754.5 295
148.200 3707924.5 540
149.100 1123763.5 164
150.500 123762.5 18
158.200 39604.0 6
160.200 485149.0 71
162.100 74257.5 11
163.500 118812.0 17
164.400 688119.5 100
165.400 84158.5 12
166.600 19802.0 3
176.300 450495.5 66
177.300 1207922.0 176
178.400 1475249.0 215
194.100 1608912.5 234
195.200 935644.5 136
207.600 14851.5 2
212.300 346535.0 50
//