ACCESSION: MSBNK-MSSJ-MSJ02435
RECORD_TITLE: 3-Allyl-2-naphthonitrile; 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/TK14_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 193.08915.

CH$NAME: 3-Allyl-2-naphthonitrile
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₁N
CH$EXACT_MASS: 193.08915
CH$SMILES: N#Cc1cc2ccccc2cc1CC=C
CH$IUPAC: InChI=1S/C14H11N/c1-2-5-11-8-12-6-3-4-7-13(12)9-14(11)10-15/h2-4,6-9H,1,5H2
CH$LINK: INCHIKEY FRGQKHYMBBICRA-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 9.56 min

PK$SPLASH: splash10-0006-1900000000-51dd78013c22def613e6
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  26.016 0.2961 3
  27.024 1.7372 17
  28.007 0.6702 7
  28.02 0.4414 4
  31.99 0.4135 4
  38.016 0.4778 5
  39.024 4.6899 47
  40.03 0.2465 2
  41.04 0.7657 8
  50.016 1.9785 20
  51.024 2.8008 28
  52.031 0.5677 6
  61.009 0.3539 4
  62.016 2.1135 21
  63.024 5.512 55
  64.027 0.619 6
  65.04 0.859 9
  69.024 0.5531 6
  69.528 1.8969 19
  70.031 0.4444 4
  70.53 1.063 11
  74.017 2.5043 25
  75.024 3.3909 34
  75.528 0.4184 4
  76.031 1.8116 18
  77.039 1.3919 14
  78.045 0.2164 2
  81.024 1.115 11
  81.528 2.3488 23
  82.032 4.2588 43
  82.535 5.3697 54
  83.039 1.9192 19
  83.538 1.6101 16
  86.017 1.4739 15
  87.024 2.6671 27
  88.028 1.3719 14
  89.039 2.7582 28
  90.04 0.3398 3
  91.056 0.2687 3
  95.538 3.5427 35
  96.04 0.776 8
  96.545 1.043 10
  98.017 0.9743 10
  99.022 1.2504 12
  100.026 0.9035 9
  101.038 0.7369 7
  102.046 0.7653 8
  110.016 0.3647 4
  111.023 0.7499 7
  112.025 0.5835 6
  113.04 3.8572 39
  114.041 1.5091 15
  115.055 4.0244 40
  116.056 0.5721 6
  123.018 0.232 2
  124.029 0.4479 4
  125.039 1.4267 14
  126.047 3.7025 37
  127.052 1.7028 17
  128.062 0.9559 10
  137.04 2.2055 22
  138.046 2.4562 25
  139.055 13.3173 133
  139.137 0.1536 2
  140.052 15.8985 159
  141.059 2.0424 20
  142.073 0.1812 2
  149.039 0.3853 4
  150.047 2.2034 22
  151.053 4.0832 41
  152.061 5.4502 54
  153.062 4.0135 40
  154.066 0.7818 8
  161.04 0.3814 4
  162.047 0.9961 10
  163.055 5.3408 53
  164.055 8.8351 88
  164.186 0.1979 2
  165.071 42.6497 426
  165.64 0.1229 1
  166.072 23.4514 234
  166.629 0.1261 1
  167.076 5.1996 52
  168.079 0.5185 5
  175.044 0.3636 4
  176.053 1.1006 11
  177.058 6.1147 61
  178.066 14.3073 143
  179.069 1.9851 20
  188.05 1.2431 12
  189.057 1.0768 11
  190.066 10.8146 108
  190.183 0.158 2
  191.073 8.5763 86
  191.204 0.3454 3
  192.081 32.3014 323
  192.212 1.0692 11
  192.685 0.1373 1
  192.775 0.1516 2
  193.089 100 999
  193.776 0.319 3
  194.093 15.0142 150
  194.761 0.193 2
  195.096 1.0699 11
  195.274 0.142 1
//