MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010734
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010734
RECORD_TITLE: PENDIMETHALIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: PENDIMETHALIN
CH$NAME: N-(1-ETHYLPROPYL)-2,6-DINITRO-3,4-XYLIDINE
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: INCHIKEY
CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7024245
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-0590000000-644cbf2d575d510ff01b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
43 4.92 49
55 1.02 10
57 4.84 48
92 1.39 14
105 1.29 13
106 1.59 16
107 1.41 14
118 2.14 21
119 3.92 39
120 2.38 24
131 1.74 17
132 1.59 16
133 2.39 24
134 2.52 25
135 1.26 13
145 2.36 24
146 2.55 26
147 2.49 25
148 1.84 18
149 1.18 12
150 1.35 14
159 2.45 25
160 2.62 26
161 5.86 59
162 9.23 92
163 2.52 25
164 1.92 19
173 1.3 13
174 2.76 28
175 1.34 13
176 1.26 13
177 1.06 11
180 1.18 12
190 1.2 12
191 6.34 63
192 8.3 83
193 1.75 18
194 4.13 41
202 1.15 12
220 3.24 32
236 3.62 36
252 99.99 999
253 13.36 134
254 1.75 18
281 13.94 139
282 2.09 21
//
system version 2.2.8-SNAPSHOT