MassBank Record: MSBNK-Waters-WA000097
ACCESSION: MSBNK-Waters-WA000097
RECORD_TITLE: Tralkoxydim (isomer1); LC-ESI-QQ; MS2; CE:60 V; [M-H]-
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Tralkoxydim (isomer1)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.19909
CH$SMILES: CCON=C(CC)C(=C(O)2)C(=O)CC(C2)c(c(C)1)c(C)cc(C)c1
CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+
CH$LINK: CAS
87820-88-0
CH$LINK: INCHIKEY
DQFPEYARZIQXRM-LTGZKZEYSA-N
AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 328.4
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0159-8900000000-a6d20c8369c6b26eaf5f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
52 8 8
57 20 20
59 39 39
64 24 24
66 999 999
67 39 39
82 71 71
90 12 12
93 12 12
96 8 8
105 8 8
108 12 12
120 298 298
121 27 27
134 541 541
135 20 20
143 51 51
156 16 16
159 20 20
167 8 8
169 20 20
171 137 137
172 16 16
185 12 12
193 12 12
194 74 74
196 16 16
212 31 31
220 8 8
236 8 8
238 8 8
254 35 35
//