MassBank Record: MSBNK-Keio_Univ-KO003916
ACCESSION: MSBNK-Keio_Univ-KO003916
RECORD_TITLE: Pendimethalin; 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 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kf-9600000000-de7889529d379f26a7d7
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
41.300 292079.5 91
41.900 29703.0 9
43.100 3212874.5 999
53.100 376238.0 117
54.200 94059.5 29
55.100 143564.5 45
56.100 34653.5 11
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63.900 292079.5 91
65.100 1396041.0 434
66.200 905941.5 282
67.000 579208.5 180
68.200 227723.0 71
70.000 94059.5 29
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76.000 222772.5 69
77.200 881189.0 274
78.100 1500001.5 466
79.300 524753.0 163
80.000 841585.0 262
81.000 341584.5 106
82.300 99010.0 31
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89.200 212871.5 66
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91.000 2638616.5 820
91.900 2460398.5 765
93.100 698020.5 217
94.300 326733.0 102
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194.500 79208.0 25
//