ACCESSION: MSBNK-MSSJ-MSJ02438
RECORD_TITLE: 10-Allylphenanthrene-9-carbonitrile; 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: Yuto Sumida, Tomoe Sumida, Daisuke Hashizume, and Takamitsu Hosoya; Org. Lett. 2016, 18, 5600−5603. DOI: 10.1021/acs.orglett.6b02831.
COMMENT: Original ID of the mass spectral data is A_201511-1601_sumida4MB/TK17_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 200 C and 200 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 243.104795.

CH$NAME: 10-Allylphenanthrene-9-carbonitrile
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₈H₁₃N
CH$EXACT_MASS: 243.104795
CH$SMILES: N#Cc1c2ccccc2c2ccccc2c1CC=C
CH$IUPAC: InChI=1S/C18H13N/c1-2-7-13-14-8-3-4-9-15(14)16-10-5-6-11-17(16)18(13)12-19/h2-6,8-11H,1,7H2
CH$LINK: INCHIKEY HFIHBMVJPQBUAQ-UHFFFAOYSA-N

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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$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 11.44 min

PK$SPLASH: splash10-0006-0390000000-dc0f406c349d797dddb1
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  27.024 1.5347 15
  28.007 1.4173 14
  31.991 0.7349 7
  39.025 2.0677 21
  41.04 0.5001 5
  50.017 0.6497 6
  51.025 1.1 11
  52.032 0.2044 2
  62.017 0.6543 7
  63.025 2.1467 21
  64.03 0.2412 2
  74.017 1.1519 12
  75.025 1.5409 15
  76.031 0.6901 7
  77.04 0.5362 5
  81.025 0.3922 4
  81.529 1.2745 13
  86.017 0.7805 8
  87.025 1.9835 20
  87.528 0.2169 2
  88.031 0.996 10
  89.04 0.5866 6
  93.025 0.5023 5
  93.529 3.087 31
  94.032 2.1884 22
  94.536 4.9515 49
  95.039 1.4149 14
  95.539 0.5391 5
  98.017 0.7263 7
  99.024 1.0908 11
  99.529 0.533 5
  100.032 3.2695 33
  100.536 1.4583 15
  101.039 0.812 8
  102.046 0.2805 3
  105.529 1.4552 15
  106.032 1.9666 20
  106.536 6.5315 65
  106.606 0.1416 1
  107.04 4.6742 47
  107.544 6.3609 64
  108.048 4.2114 42
  108.548 1.1534 12
  110.017 0.4533 5
  111.024 0.6254 6
  112.026 0.3692 4
  113.038 1.0348 10
  113.538 0.4933 5
  114.042 3.0782 31
  114.543 0.5061 5
  115.056 0.5771 6
  119.538 0.9648 10
  120.041 0.6581 7
  120.546 9.0808 91
  120.611 0.184 2
  121.049 3.224 32
  121.553 2.3482 23
  122.018 0.279 3
  122.055 0.4455 4
  123.024 0.4259 4
  124.029 0.3462 3
  125.04 0.3132 3
  126.048 0.7556 8
  127.052 0.2526 3
  135.024 0.2157 2
  137.04 0.8171 8
  138.042 0.4605 5
  139.056 1.1175 11
  140.052 0.7362 7
  149.04 0.9832 10
  150.048 2.5326 25
  151.054 1.3846 14
  152.062 0.9679 10
  161.04 0.9664 10
  162.047 1.4335 14
  163.056 4.8071 48
  164.057 2.3636 24
  165.071 3.2533 33
  166.074 0.5514 6
  173.039 0.2802 3
  174.048 2.4393 24
  175.052 2.7413 27
  176.061 2.9971 30
  177.061 1.9201 19
  178.073 0.4245 4
  185.04 0.59 6
  186.047 1.4394 14
  187.056 7.3843 74
  187.179 0.1672 2
  188.059 6.1771 62
  188.185 0.213 2
  189.07 14.0789 141
  190.068 9.4434 94
  191.072 1.3938 14
  198.048 0.5297 5
  199.052 1.298 13
  200.062 4.0473 40
  201.066 8.2031 82
  202.076 6.7751 68
  202.201 0.1838 2
  203.082 6.1662 62
  204.085 1.014 10
  210.044 0.287 3
  211.055 2.043 20
  212.054 3.3858 34
  213.069 8.8095 88
  213.196 0.2346 2
  214.068 14.9835 150
  215.086 40.1093 401
  215.743 0.1331 1
  215.812 0.1447 1
  216.088 16.2656 162
  217.094 3.4002 34
  218.099 0.4102 4
  224.055 0.167 2
  225.059 1.411 14
  226.067 2.7481 27
  227.074 19.6357 196
  227.204 0.4571 5
  227.282 0.1355 1
  228.081 58.3795 583
  228.824 0.1621 2
  228.864 0.1297 1
  229.085 10.1566 101
  230.088 0.9231 9
  230.24 0.1762 2
  236.051 0.3905 4
  237.057 0.2618 3
  238.066 3.3984 34
  239.072 1.3449 13
  240.082 13.9339 139
  240.212 0.2877 3
  241.089 14.2085 142
  241.221 0.4119 4
  241.301 0.126 1
  242.097 33.8723 338
  242.227 0.863 9
  242.408 0.1449 1
  243.105 100 999
  243.88 0.2596 3
  244.108 18.9696 190
  244.947 0.1198 1
  245.112 1.6951 17
  246.118 0.1726 2
//