ACCESSION: MSBNK-Osaka_Univ-OUF00357
RECORD_TITLE: Methyl jasmonic acid; GC-EI-TOF; MS; n TMS; RT:644.520 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Methyl jasmonate
CH$NAME: Methyl jasmonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₂₀O₃
CH$EXACT_MASS: 224.14124
CH$SMILES: CCC=CCC(C(=O)1)C(CC1)CC(=O)OC
CH$IUPAC: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1
CH$LINK: CAS 39924-52-2
CH$LINK: CHEMSPIDER 56176
CH$LINK: PUBCHEM 62388
CH$LINK: INCHIKEY GEWDNTWNSAZUDX-BXXZLRJFSA-N

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1693.639
AC$CHROMATOGRAPHY: RETENTION_TIME 644.520 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-006x-2900000000-eb34f55582435b05a5a3
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  85 33 33
  86 12 12
  87 24 24
  89 33 33
  90 25 25
  91 999 999
  92 717 717
  93 830 830
  94 395 395
  95 191 191
  96 85 85
  97 101 101
  98 24 24
  99 47 47
  101 14 14
  102 11 11
  103 58 58
  104 85 85
  105 418 418
  106 461 461
  107 735 735
  108 234 234
  109 107 107
  110 304 304
  111 147 147
  112 725 725
  113 93 93
  114 12 12
  115 55 55
  116 24 24
  117 127 127
  118 363 363
  119 436 436
  120 866 866
  121 679 679
  122 220 220
  123 172 172
  124 255 255
  125 51 51
  126 26 26
  127 11 11
  128 12 12
  129 75 75
  130 77 77
  131 139 139
  132 734 734
  133 272 272
  134 173 173
  135 78 78
  136 42 42
  137 20 20
  138 54 54
  139 16 16
  140 3 3
  141 10 10
  142 24 24
  143 11 11
  144 52 52
  145 44 44
  146 294 294
  147 235 235
  148 753 753
  149 142 142
  150 161 161
  151 106 106
  152 82 82
  153 37 37
  154 33 33
  155 8 8
  156 5 5
  158 3 3
  159 4 4
  160 125 125
  161 279 279
  162 266 266
  163 43 43
  164 36 36
  165 31 31
  166 39 39
  167 10 10
  170 1 1
  171 6 6
  172 6 6
  173 2 2
  174 13 13
  175 10 10
  176 2 2
  178 26 26
  179 17 17
  180 504 504
  181 76 76
  182 22 22
  183 14 14
  184 70 70
  185 118 118
  186 12 12
  188 5 5
  189 11 11
  190 22 22
  191 14 14
  192 433 433
  193 80 80
  194 30 30
  195 14 14
  196 4 4
  197 2 2
  198 4 4
  204 4 4
  206 59 59
  207 11 11
  215 4 4
  218 1 1
  220 7 7
  221 9 9
  222 181 181
  223 46 46
  224 63 63
  225 9 9
  226 6 6
  232 2 2
  237 1 1
  242 2 2
  253 48 48
  254 7 7
  261 3 3
  263 4 4
  274 2 2
  276 2 2
  285 1 1
  287 3 3
  288 2 2
  292 1 1
  297 3 3
  307 4 4
  308 1 1
  316 1 1
  327 3 3
  329 1 1
  333 1 1
  342 4 4
  343 3 3
  347 1 1
  349 2 2
  364 5 5
  382 1 1
  383 7 7
  384 3 3
  385 2 2
  394 1 1
  395 2 2
  397 1 1
  405 1 1
  424 2 2
  426 1 1
  429 1 1
  442 4 4
  452 1 1
  454 1 1
  456 5 5
  460 4 4
  464 1 1
  474 2 2
  477 2 2
  479 3 3
  487 2 2
  488 2 2
  490 1 1
  491 1 1
  494 6 6
  498 1 1
//