ACCESSION: MSBNK-MSSJ-MSJ00629
RECORD_TITLE: (7Z)-17-Methylhentriacontane-7-ene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.01
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 440.5008.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (7Z)-17-Methylhentriacontane-7-ene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₂H₆₄
CH$EXACT_MASS: 448.50080
CH$SMILES: CC(CCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCC
CH$IUPAC: InChI=1S/C32H64/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-32(3)30-28-26-24-22-20-17-15-13-11-9-7-5-2/h14,16,32H,4-13,15,17-31H2,1-3H3/b16-14-
CH$LINK: INCHIKEY UXQGVEWCQRVAAQ-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:132542837

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 13.09 min.

PK$SPLASH: splash10-0a4l-9100000000-5643dec639c5e22fbf2c
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  27.024 2.58 26
  28.031 0.61 6
  29.039 9.35 93
  39.024 2.09 21
  41.039 30.30 303
  41.093 0.35 4
  41.119 0.23 2
  42.047 8.87 89
  43.055 77.33 773
  43.109 0.83 8
  43.181 0.22 2
  43.335 0.22 2
  43.378 0.24 2
  44.058 2.47 25
  53.039 1.62 16
  54.047 9.74 97
  55.055 59.52 595
  55.114 0.69 7
  56.062 41.37 413
  56.123 0.48 5
  56.165 0.29 3
  57.070 100.00 999
  57.131 1.05 11
  57.367 0.19 2
  57.442 0.29 3
  57.698 0.21 2
  58.074 3.99 40
  66.047 0.77 8
  67.055 13.26 132
  68.062 10.43 104
  69.070 59.17 591
  69.138 0.73 7
  70.078 25.80 258
  71.086 49.40 494
  71.153 0.63 6
  72.089 2.47 25
  73.047 1.05 10
  77.040 0.39 4
  79.055 1.80 18
  80.062 1.19 12
  81.070 11.24 112
  82.078 13.96 140
  82.145 0.21 2
  83.086 52.71 527
  83.160 0.65 7
  83.483 0.22 2
  83.532 0.21 2
  84.093 13.48 135
  84.163 0.24 2
  85.102 30.65 306
  85.178 0.43 4
  85.230 0.26 3
  86.105 1.91 19
  93.069 0.49 5
  94.077 0.52 5
  95.086 7.51 75
  96.094 10.90 109
  97.102 50.50 505
  97.179 0.61 6
  98.108 8.68 87
  99.117 7.64 76
  100.121 0.58 6
  109.102 3.54 35
  110.109 5.00 50
  111.117 29.59 296
  112.123 6.26 63
  113.133 4.68 47
  114.137 0.39 4
  123.117 1.74 17
  124.125 2.39 24
  125.133 13.39 134
  126.140 3.70 37
  127.149 3.22 32
  137.133 0.92 9
  138.140 1.62 16
  139.149 6.25 62
  140.155 2.44 24
  141.164 2.56 26
  151.149 0.56 6
  152.157 1.23 12
  153.164 3.96 40
  154.171 1.83 18
  155.180 1.90 19
  166.172 0.96 10
  167.179 3.01 30
  168.186 1.39 14
  169.195 1.53 15
  180.187 1.17 12
  181.195 1.90 19
  182.203 3.74 37
  183.210 1.38 14
  194.203 0.79 8
  195.210 1.85 18
  196.218 1.44 14
  197.225 0.78 8
  207.033 1.18 12
  208.219 0.68 7
  209.226 0.69 7
  210.234 5.34 53
  211.239 1.15 11
  222.235 4.54 45
  223.242 7.60 76
  224.249 3.25 33
  225.256 0.72 7
  238.266 10.11 101
  239.271 3.19 32
  240.275 0.41 4
  250.266 3.88 39
  251.273 5.45 54
  252.279 1.84 18
  253.288 0.37 4
  265.286 0.32 3
  266.297 5.87 59
  267.303 2.18 22
  268.308 0.38 4
  281.052 0.40 4
  420.468 0.45 5
  448.501 5.02 50
  449.505 1.81 18
  450.505 0.37 4
//