ACCESSION: MSBNK-MSSJ-MSJ02430
RECORD_TITLE: (6E)-8-(Trifluoromethyl)-6-tetradecene; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Shintaro Kawamura and Mikiko Sodeoka; Angew. Chem. Int. Ed. 2016, 55, 8740–8743. DOI: 10.1002/anie.201604127.
COMMENT: Original ID of the mass spectral data is A201512-1603_kawamura4MB/Internal_ei.xlsx
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 250 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 264.20649.

CH$NAME: (6E)-8-(Trifluoromethyl)-6-tetradecene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₂₇F₃
CH$EXACT_MASS: 264.206484
CH$SMILES: CCCCCCC(\C=C\CCCCC)C(F)(F)F
CH$IUPAC: InChI=1S/C15H27F3/c1-3-5-7-9-11-13-14(15(16,17)18)12-10-8-6-4-2/h11,13-14H,3-10,12H2,1-2H3/b13-11+
CH$LINK: CAS 1943723-79-2
CH$LINK: INCHIKEY VDLXSUJMTVENHH-ACCUITESSA-N
CH$LINK: PUBCHEM CID:101032788

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$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 He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.93 min

PK$SPLASH: splash10-0a4l-9000000000-581e447870edc668f3cc
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  27.023 12.913 129
  27.065 0.1467 1
  28.006 1.7814 18
  28.031 2.1331 21
  29.039 35.0493 350
  29.083 0.3525 4
  30.042 0.7449 7
  31.99 1.0739 11
  39.023 8.0785 81
  40.031 1.4513 14
  41.039 69.8623 698
  41.09 0.6437 6
  41.165 0.1366 1
  41.323 0.2285 2
  41.355 0.1969 2
  41.569 0.13 1
  42.047 34.1476 341
  42.097 0.3749 4
  42.33 0.1238 1
  43.055 100 999
  43.108 0.9646 10
  43.378 0.2811 3
  43.596 0.1868 2
  43.844 0.138 1
  44.058 3.0255 30
  47.03 0.8876 9
  51.004 0.3427 3
  51.023 0.5037 5
  52.03 0.3394 3
  53.039 4.5307 45
  54.047 7.5606 76
  55.055 72.0534 720
  55.115 0.6969 7
  55.381 0.1564 2
  55.42 0.2071 2
  55.653 0.1172 1
  55.708 0.1188 1
  56.062 82.7838 827
  56.124 0.7857 8
  56.397 0.1721 2
  56.431 0.2172 2
  57.014 0.2855 3
  57.07 56.0025 559
  57.13 0.5401 5
  57.22 0.1381 1
  58.074 2.1821 22
  59.03 2.7938 28
  61.045 0.7662 8
  65.039 1.2383 12
  66.046 0.6703 7
  67.055 8.2984 83
  68.062 3.8672 39
  69.07 38.3371 383
  69.136 0.3907 4
  70.078 61.9014 618
  70.446 0.1742 2
  70.491 0.1564 2
  71.029 0.4451 4
  71.085 14.2786 143
  72.038 0.7737 8
  72.089 0.6906 7
  73.045 1.6104 16
  77.02 4.079 41
  78.046 0.2716 3
  79.055 2.5416 25
  80.062 0.514 5
  81.07 4.4057 44
  82.078 2.1641 22
  83.03 0.7374 7
  83.086 24.5252 245
  83.214 0.1426 1
  84.038 0.2016 2
  84.093 20.9671 209
  85.045 1.3498 13
  85.101 7.2208 72
  85.178 0.1483 1
  86.104 0.3846 4
  87.061 0.4053 4
  89.02 1.0864 11
  90.028 1.3648 14
  91.05 0.8834 9
  93.07 0.6942 7
  95.025 0.6917 7
  95.086 2.7901 28
  96.093 0.8201 8
  97.045 1.8549 19
  97.101 13.4863 135
  98.051 0.2521 3
  98.109 5.0962 51
  99.061 0.5958 6
  99.114 0.4432 4
  101.02 0.5929 6
  102.028 0.2776 3
  103.036 2.875 29
  104.042 0.2818 3
  105.06 0.2122 2
  107.086 0.3443 3
  109.041 1.043 10
  109.101 0.9229 9
  111.061 1.574 16
  111.117 1.143 11
  112.124 0.4691 5
  113.077 0.3742 4
  114.029 0.2062 2
  115.036 2.0011 20
  117.052 2.9339 29
  118.056 0.2193 2
  121.027 0.8669 9
  121.102 0.2506 3
  122.034 2.8746 29
  123.042 1.4255 14
  123.116 0.4229 4
  125.076 0.9192 9
  125.132 0.2801 3
  126.14 0.2374 2
  127.036 0.6073 6
  127.092 0.3006 3
  129.052 0.3893 4
  130.057 0.1983 2
  131.067 4.6356 46
  132.07 0.3435 3
  135.042 1.4208 14
  135.117 0.3823 4
  136.049 0.8675 9
  137.058 0.9448 9
  139.09 0.2486 2
  141.109 0.194 2
  145.083 2.434 24
  146.087 0.2449 2
  149.058 1.5929 16
  149.133 0.2467 2
  150.065 3.2294 32
  151.073 9.0587 90
  151.16 0.1404 1
  152.078 1.0055 10
  153.088 0.2281 2
  159.098 0.7058 7
  163.074 1.2394 12
  164.081 2.2795 23
  165.089 8.2538 82
  166.094 0.9388 9
  167.104 0.2362 2
  177.089 0.5005 5
  178.096 0.7637 8
  179.105 2.512 25
  180.111 0.616 6
  192.112 0.6536 7
  193.12 1.3862 14
  194.127 0.3669 4
  206.128 0.414 4
  207.135 0.4379 4
  208.142 0.2979 3
  221.15 0.1995 2
  222.16 0.3699 4
  236.175 0.4366 4
  264.206 8.4199 84
  265.21 1.2274 12
//