MassBank Record: MSBNK-MSSJ-MSJ01061
ACCESSION: MSBNK-MSSJ-MSJ01061
RECORD_TITLE: Acrinathrin; GC-EI-Q; MS; Positive; M+*
DATE: 2017.07.13 (Created 2016.12.28)
AUTHORS: Shimadzu Corporation., Kyoto, Japan
LICENSE: CC BY
COPYRIGHT: Shimadzu Cooperation., Kyoto, Japan
PUBLICATION: Shimadzu Collection of Pesticide GCMS Data
COMMENT: A diostereomer of Acrinathrin
CH$NAME: Acrinathrin
CH$COMPOUND_CLASS: Non-Natural Product; Pesticides
CH$FORMULA: C26H21F6NO5
CH$EXACT_MASS: 541.13239
CH$SMILES: CC1(C)C(C1/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3
CH$IUPAC: InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11+/t18?,19-,21?/m1/s1
CH$LINK: INCHIKEY
YLFSVIMMRPNPFK-PYWOBYHFSA-N
CH$LINK: PUBCHEM
CID:134781635
AC$INSTRUMENT: GCMS-QP2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: COLUMN_NAME Ptx-5MS(RESTEK), 0.32 mm I.D. x 30 m, df=0.25 microm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 80 C (1 min)-20 C/min - 180 C - 5 C/min - 330C (10 min)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 260 C
AC$CHROMATOGRAPHY: RETENTION_TIME 19.6 min
MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 541.13
PK$SPLASH: splash10-0kwo-9640000000-2972a0e921214c477fe4
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
40 110 278
41 118 298
42 48 121
43 36 91
47 15 38
48 15 38
49 31 78
51 262 663
52 58 147
53 102 258
55 96 243
56 11 28
59 35 89
63 69 175
64 16 40
65 81 205
67 29 73
68 65 164
69 219 554
71 45 114
74 12 30
76 25 63
78 81 205
79 277 701
80 78 197
82 58 147
83 278 703
88 24 61
90 28 71
91 179 453
92 63 159
94 102 258
95 51 129
96 11 28
99 96 243
101 12 30
102 11 28
105 18 46
107 13 33
108 21 53
110 25 63
111 11 28
112 11 28
114 46 116
115 86 218
116 94 238
119 11 28
120 86 218
121 145 367
123 60 152
124 6 15
125 60 152
127 27 68
128 19 48
129 53 134
133 10 25
137 82 207
138 30 76
141 253 640
142 27 68
148 40 101
151 17 43
152 116 293
153 86 218
164 22 56
165 59 149
166 28 71
169 86 218
178 25 63
180 148 374
182 137 346
190 19 48
195 32 81
198 62 157
206 31 78
208 395 999
210 152 384
234 47 119
245 10 25
249 6 15
250 23 58
252 17 43
259 14 35
260 7 18
261 88 223
265 8 20
273 12 30
276 6 15
282 5 13
288 35 89
289 319 807
291 19 48
295 17 43
296 25 63
299 27 68
300 12 30
307 7 18
315 70 177
316 15 38
318 16 40
324 8 20
327 36 91
333 13 33
345 5 13
355 11 28
358 10 25
373 8 20
375 5 13
376 8 20
390 19 48
401 6 15
404 16 40
429 9 23
441 29 73
442 25 63
450 11 28
458 5 13
473 9 23
//