ACCESSION: MSBNK-MSSJ-MSJ00627
RECORD_TITLE: (7Z)-15-Methylnonacos-7-ene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.26
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Chang Y. Yang, Tetrahedron 72 (2016) 4593-4607, DOI:10.1016/j.tet.2016.06.033.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion source and GC-transfer line were 200 C and 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 420.4695.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (7Z)-15-Methylnonacos-7-ene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₆₀
CH$EXACT_MASS: 420.46950
CH$SMILES: CC(CCCCCCCCCCCCCC)CCCCCC/C=C\CCCCCC
CH$IUPAC: InChI=1S/C30H60/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30(3)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14,16,30H,4-13,15,17-29H2,1-3H3/b16-14-
CH$LINK: INCHIKEY IEMRTJHFOOAXTK-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:132542838

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 12.56 min.

PK$SPLASH: splash10-0a4l-9100000000-3e86b51f57178309ca44
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  27.024 2.99 30
  28.006 0.29 3
  28.031 0.69 7
  29.039 11.42 114
  29.079 0.15 1
  39.024 2.48 25
  40.031 0.55 5
  41.039 35.85 358
  41.092 0.4 4
  41.314 0.14 1
  42.047 10.02 100
  42.102 0.14 1
  43.055 85.27 852
  43.108 0.85 8
  43.377 0.26 3
  43.629 0.17 2
  43.846 0.14 1
  43.865 0.12 1
  44.058 2.62 26
  53.039 1.88 19
  54.047 10.1 101
  54.109 0.13 1
  55.055 67.11 670
  55.115 0.71 7
  55.389 0.18 2
  55.696 0.12 1
  56.062 48.39 483
  56.122 0.54 5
  56.403 0.11 1
  57.07 100 999
  57.132 0.98 10
  57.341 0.25 3
  57.409 0.25 3
  57.442 0.28 3
  57.639 0.11 1
  57.686 0.2 2
  57.948 0.14 1
  58.001 0.15 1
  58.074 4.15 41
  65.039 0.51 5
  66.047 0.78 8
  67.055 13.79 138
  68.062 10.57 106
  68.103 0.13 1
  68.13 0.15 2
  69.07 62.6 625
  69.138 0.68 7
  69.234 0.12 1
  69.444 0.18 2
  69.48 0.19 2
  69.741 0.13 1
  69.801 0.11 1
  70.078 26.94 269
  70.145 0.38 4
  70.191 0.17 2
  70.406 0.11 1
  71.086 46.98 469
  71.156 0.52 5
  71.419 0.13 1
  71.461 0.14 1
  72.089 2.4 24
  73.048 0.46 5
  77.039 0.47 5
  79.055 1.92 19
  80.062 1.11 11
  81.07 11.72 117
  81.147 0.18 2
  82.078 13.1 131
  83.086 53.08 530
  83.161 0.62 6
  83.536 0.21 2
  83.845 0.14 1
  84.093 13.74 137
  84.514 0.13 1
  85.101 28.83 288
  85.168 0.36 4
  85.491 0.12 1
  85.555 0.16 2
  85.591 0.11 1
  85.859 0.12 1
  86.105 1.71 17
  91.054 0.3 3
  93.07 0.55 5
  94.078 0.47 5
  95.086 7.76 77
  96.094 10.22 102
  97.101 52.45 524
  97.179 0.57 6
  97.293 0.15 1
  97.539 0.17 2
  97.587 0.15 2
  97.917 0.12 1
  97.951 0.11 1
  98.108 9.05 90
  98.186 0.15 1
  99.117 7.58 76
  99.194 0.15 2
  100.12 0.51 5
  108.093 0.2 2
  109.102 3.48 35
  110.109 4.76 48
  111.117 30.38 303
  112.123 6.86 69
  112.213 0.11 1
  113.132 4.89 49
  114.137 0.38 4
  123.117 1.56 16
  124.125 2.17 22
  125.133 13.81 138
  126.139 3.55 35
  127.148 3.4 34
  128.151 0.32 3
  137.133 0.83 8
  138.14 1.52 15
  139.148 6.83 68
  139.237 0.13 1
  140.155 2.27 23
  141.164 2.72 27
  142.168 0.33 3
  151.149 0.48 5
  152.156 1.21 12
  153.164 4.3 43
  153.254 0.13 1
  154.171 2.06 21
  155.179 1.72 17
  156.183 0.2 2
  165.162 0.22 2
  166.172 0.82 8
  167.179 2.95 29
  168.186 1.33 13
  169.195 1.32 13
  180.187 1.37 14
  181.194 1.46 15
  182.203 6.77 68
  183.209 1.67 17
  184.212 0.2 2
  194.203 1.21 12
  195.21 2.26 23
  196.218 2.05 20
  197.224 0.71 7
  207.033 0.51 5
  209.226 0.44 4
  210.234 7.4 74
  210.352 0.13 1
  211.238 1.23 12
  222.235 8.21 82
  223.242 13.9 139
  224.249 5.83 58
  224.365 0.13 1
  225.254 0.94 9
  236.249 0.17 2
  237.256 0.17 2
  238.266 14.66 146
  238.469 0.14 1
  239.271 5.43 54
  239.399 0.12 1
  240.276 0.74 7
  251.274 0.16 2
  252.282 0.3 3
  253.289 0.13 1
  265.288 0.29 3
  266.295 0.18 2
  280.314 0.18 2
  392.438 0.45 4
  393.436 0.18 2
  420.469 5.36 54
  421.472 1.66 17
  422.476 0.25 3
//