ACCESSION: MSBNK-MSSJ-MSJ02436
RECORD_TITLE: 2-Allyl-6-methoxybenzonitrile; 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/TK15_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 173.08406.

CH$NAME: 2-Allyl-6-methoxybenzonitrile
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₁₁NO
CH$EXACT_MASS: 173.08406
CH$SMILES: COc1cccc(CC=C)c1C#N
CH$IUPAC: InChI=1S/C11H11NO/c1-3-5-9-6-4-7-11(13-2)10(9)8-12/h3-4,6-7H,1,5H2,2H3
CH$LINK: INCHIKEY QJICRIJVLSCDNR-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 8.51 min

PK$SPLASH: splash10-00dl-3900000000-c36d48d0104fc37b480b
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  26.016 1.1747 12
  27.024 7.0948 71
  28.007 1.1923 12
  28.02 1.0069 10
  29.004 0.9095 9
  30.035 0.6753 7
  31.991 0.7332 7
  37.009 1.0633 11
  38.016 3.9968 40
  39.024 20.9516 209
  39.075 0.2146 2
  40.03 1.4667 15
  41.04 4.5148 45
  42.036 0.7883 8
  43.019 0.427 4
  46.03 0.8219 8
  50.016 7.5184 75
  51.024 14.7825 148
  51.081 0.1756 2
  52.031 4.033 40
  53.004 0.9422 9
  53.04 1.8921 19
  54.011 0.2501 2
  54.036 0.2842 3
  55.019 2.119 21
  57.528 0.3448 3
  58.53 1.0456 10
  61.009 1.7304 17
  62.016 7.955 79
  63.024 12.4285 124
  63.086 0.1491 1
  64.021 4.3511 43
  65.039 4.6542 46
  66.012 0.3431 3
  66.036 1.3176 13
  67.014 0.1324 1
  67.043 0.1626 2
  68.027 0.4095 4
  70.53 0.8723 9
  71.033 0.2562 3
  71.538 0.7681 8
  73.008 0.3662 4
  74.017 3.5703 36
  75.023 7.3586 74
  76.031 12.1338 121
  76.095 0.1944 2
  77.04 28.7005 287
  77.107 0.3292 3
  78.045 5.3865 54
  79.051 0.7716 8
  80.015 0.6199 6
  80.052 0.1762 2
  85.008 0.2992 3
  86.016 0.997 10
  87.02 1.9566 20
  88.023 4.7208 47
  89.039 13.4741 135
  89.108 0.1964 2
  90.04 4.0683 41
  91.055 6.0627 61
  92.027 0.338 3
  92.056 0.7257 7
  98.016 0.3185 3
  99.013 1.0136 10
  100.026 1.3361 13
  101.039 5.5374 55
  102.046 11.8092 118
  102.12 0.1718 2
  103.054 34.0072 340
  104.053 8.5837 86
  105.036 1.0988 11
  106.037 0.2011 2
  107.05 0.1906 2
  112.023 0.2998 3
  113.04 2.521 25
  114.043 5.0764 51
  115.055 34.2656 342
  115.191 0.4261 4
  116.06 25.7208 257
  117.023 1.0567 11
  117.064 8.1928 82
  118.066 3.0599 31
  119.048 0.5236 5
  120.047 0.2011 2
  121.065 0.2521 3
  126.045 0.4975 5
  127.054 8.7255 87
  127.143 0.1299 1
  128.06 20.1276 201
  129.068 10.8153 108
  130.067 18.9661 189
  130.233 0.1269 1
  131.051 5.6316 56
  132.048 2.8023 28
  133.057 0.4421 4
  139.043 0.4117 4
  140.051 11.4972 115
  140.146 0.1475 1
  141.057 4.3291 43
  142.066 23.8166 238
  143.074 54.0606 540
  143.604 0.1491 1
  144.081 28.5303 285
  144.598 0.1225 1
  145.07 4.4279 44
  146.062 5.6831 57
  147.076 1.2726 13
  154.066 23.6802 237
  154.244 0.1451 1
  155.052 7.4982 75
  156.05 3.1285 31
  157.059 3.34 33
  158.061 13.0596 130
  159.065 1.4548 15
  170.061 0.7546 8
  171.069 0.4161 4
  172.076 26.1815 262
  172.205 0.5315 5
  173.084 100 999
  173.735 0.3021 3
  174.088 11.7801 118
  174.666 0.1799 2
  175.09 0.9177 9
//