MassBank Record: MSBNK-MSSJ-MSJ01060
ACCESSION: MSBNK-MSSJ-MSJ01060
RECORD_TITLE: Acrinathrin; GC-EI-Q; MS
DATE: 2017.07.13 (Created 2016.12.21)
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$CHROMATOGRAPHY: RETENTION_TIME 19.2 min
MS$FOCUSED_ION: ION_TYPE [M]+*
MS$FOCUSED_ION: PRECURSOR_M/Z 541.13
PK$SPLASH: splash10-0036-9531000000-2cb81979baa9ae98abc8
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
40 344 344
41 126 126
45 21 21
48 60 60
49 22 22
50 96 96
51 191 191
52 205 205
53 270 270
54 136 136
55 51 51
56 50 50
57 40 40
59 28 28
63 193 193
65 128 128
67 123 123
69 258 258
70 213 213
77 552 552
78 110 110
79 389 389
81 45 45
83 393 393
89 13 13
91 187 187
92 76 76
93 999 999
95 90 90
97 22 22
99 96 96
100 90 90
102 135 135
104 27 27
105 46 46
107 137 137
110 20 20
113 6 6
114 33 33
115 41 41
117 34 34
120 97 97
121 143 143
122 103 103
124 53 53
125 37 37
128 27 27
129 18 18
132 60 60
134 110 110
137 15 15
139 92 92
140 104 104
141 300 300
142 49 49
143 5 5
144 84 84
148 40 40
149 23 23
151 33 33
153 50 50
154 51 51
160 26 26
164 23 23
165 122 122
167 29 29
168 11 11
169 115 115
170 32 32
172 7 7
174 35 35
180 168 168
181 631 631
182 92 92
183 114 114
187 14 14
197 28 28
198 55 55
199 13 13
200 57 57
201 11 11
203 39 39
205 11 11
208 125 125
209 181 181
210 155 155
211 38 38
212 8 8
215 47 47
223 11 11
225 56 56
228 20 20
231 13 13
234 11 11
236 17 17
237 31 31
243 14 14
245 19 19
246 7 7
247 257 257
248 21 21
250 7 7
252 16 16
258 7 7
259 25 25
261 105 105
262 26 26
263 24 24
272 6 6
275 10 10
277 39 39
279 21 21
288 54 54
289 449 449
290 49 49
291 12 12
304 22 22
305 24 24
306 16 16
307 9 9
310 15 15
312 47 47
315 109 109
323 22 22
325 9 9
326 5 5
327 54 54
328 13 13
333 13 13
335 7 7
348 18 18
350 17 17
360 11 11
361 5 5
362 20 20
364 9 9
365 11 11
366 25 25
367 14 14
369 27 27
375 5 5
377 22 22
381 35 35
384 6 6
385 23 23
391 7 7
394 10 10
395 5 5
398 6 6
399 10 10
400 35 35
401 19 19
404 26 26
406 48 48
409 10 10
414 10 10
416 11 11
418 10 10
422 7 7
427 7 7
432 8 8
434 23 23
440 17 17
441 59 59
443 19 19
444 32 32
447 43 43
448 19 19
454 20 20
461 13 13
462 5 5
464 11 11
466 15 15
476 32 32
479 15 15
487 7 7
//