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
//