ACCESSION: MSBNK-MSSJ-MSJ02437
RECORD_TITLE: 2-Allyl-3-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/TK16_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$NAME: 2-Allyl-3-methoxybenzonitrile
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₁₁NO
CH$EXACT_MASS: 173.08406
CH$SMILES: COC1=CC=CC(=C1CC=C)C#N
CH$IUPAC: InChI=1S/C11H11NO/c1-3-5-10-9(8-12)6-4-7-11(10)13-2/h3-4,6-7H,1,5H2,2H3
CH$LINK: INCHIKEY ZFBLXKYYQSRPDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69266577

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 8.20 min

PK$SPLASH: splash10-0ac0-3900000000-0fd7a6adc014036f899a
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  26.016 1.219 12
  27.024 7.0413 70
  28.007 1.2915 13
  28.02 0.7276 7
  29.004 0.9572 10
  29.04 0.9148 9
  31.019 0.3533 4
  31.991 0.812 8
  37.009 0.819 8
  38.017 2.9084 29
  39.024 17.4016 174
  39.073 0.1959 2
  40.03 0.9759 10
  41.04 2.8427 28
  42.044 0.2088 2
  43.019 0.9213 9
  49.009 0.3321 3
  50.016 7.8075 78
  51.024 15.023 150
  51.077 0.1637 2
  51.528 0.2818 3
  52.03 3.4367 34
  53.004 1.1208 11
  53.04 1.4601 15
  54.038 0.2067 2
  55.019 1.4465 14
  57.527 0.28 3
  58.53 0.471 5
  61.009 1.3093 13
  62.016 5.5517 55
  63.024 12.4903 125
  63.089 0.1355 1
  64.022 3.7266 37
  64.529 0.4031 4
  65.038 3.8217 38
  65.526 0.345 3
  66.038 0.47 5
  70.53 0.4298 4
  73.009 0.2898 3
  74.016 3.9126 39
  75.024 8.4474 84
  76.03 10.8624 109
  76.096 0.1739 2
  77.04 20.2594 202
  77.106 0.2636 3
  77.161 0.135 1
  78.044 3.115 31
  78.527 3.8421 38
  79.029 0.6065 6
  80.015 0.4 4
  85.009 0.2995 3
  86.016 1.3077 13
  87.023 2.4489 24
  88.027 4.0882 41
  89.04 22.7317 227
  89.114 0.2563 3
  90.038 4.9345 49
  91.054 2.8455 28
  92.057 0.333 3
  98.017 0.4038 4
  99.016 0.7659 8
  100.026 1.0791 11
  101.039 4.7562 48
  102.043 7.8235 78
  102.116 0.1433 1
  103.054 30.6731 306
  104.052 8.8087 88
  104.133 0.1405 1
  105.055 0.7414 7
  107.051 0.4349 4
  111.016 0.183 2
  112.025 0.3263 3
  113.039 4.5932 46
  114.043 7.5713 76
  114.127 0.1369 1
  115.054 14.8187 148
  115.142 0.2032 2
  116.051 46.4123 464
  116.531 0.1259 1
  117.056 5.1231 51
  118.066 1.4174 14
  119.048 0.5878 6
  120.051 0.252 3
  121.067 0.2946 3
  126.037 0.2198 2
  127.046 1.7156 17
  128.051 4.5418 45
  129.058 1.7778 18
  130.066 63.8463 638
  130.565 0.1675 2
  130.637 0.1653 2
  131.053 10.2128 102
  132.046 6.6962 67
  133.053 0.9833 10
  134.059 0.2421 2
  139.042 0.4385 4
  140.05 15.9173 159
  140.151 0.1981 2
  141.056 3.9439 39
  142.066 5.893 59
  143.038 2.3926 24
  143.073 6.2278 62
  143.142 0.1192 1
  144.045 9.7685 98
  144.081 5.4907 55
  145.063 2.2754 23
  146.065 6.7844 68
  147.069 1.6199 16
  154.066 0.6495 6
  155.065 0.1872 2
  156.045 7.6648 77
  157.051 1.9552 20
  158.061 100 999
  158.681 0.3033 3
  159.064 10.8514 108
  159.572 0.1685 2
  160.067 0.8432 8
  160.26 0.1954 2
  172.076 5.818 58
  173.084 77.7815 777
  173.343 0.1643 2
  173.66 0.1893 2
  173.736 0.2179 2
  174.087 9.1739 92
  174.672 0.1279 1
  175.09 0.7225 7
//