ACCESSION: MSBNK-MSSJ-MSJ02423
RECORD_TITLE: 3-Ethyl-N-(2-nitrophenyl)aniline; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Wei-Chih Wang, Kyohei Nakano, Daisuke Hashizume, Chain-Shu Hsu, and Keisuke Tajima; ACS Appl. Mater. Interfaces 2022, 14, 18773−18781. DOI:10.1021/acsami.2c03496.
COMMENT: Original ID of the mass spectral data is A20210301-06_Wang4MB/m-1_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 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 242.10552.

CH$NAME: 3-Ethyl-N-(2-nitrophenyl)aniline
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₄N₂O₂
CH$EXACT_MASS: 242.105520
CH$SMILES: [O-][N+](=O)c1ccccc1Nc1cccc(CC)c1
CH$IUPAC: InChI=1S/C14H14N2O2/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)16(17)18/h3-10,15H,2H2,1H3
CH$LINK: INCHIKEY UPANLWLWBIVMKI-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 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 USA360633H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$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 11.56 min

PK$SPLASH: splash10-00l6-3940000000-6fd9832aecdfb6d3720b
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  27.025 5.0611 51
  27.996 0.3358 3
  28.02 0.5597 6
  29.041 4.4306 44
  30 1.8709 19
  38.017 0.8443 8
  39.025 8.5543 85
  40.031 0.9328 9
  41.04 1.9276 19
  42.042 0.1649 2
  50.017 3.5753 36
  51.025 10.1108 101
  51.071 0.1393 1
  52.031 2.896 29
  53.04 3.6815 37
  54.043 0.3304 3
  55.02 0.4942 5
  55.056 0.4839 5
  57.035 0.7627 8
  62.017 1.1054 11
  63.025 8.3054 83
  63.061 0.1298 1
  63.091 0.1194 1
  64.032 4.0214 40
  65.04 7.117 71
  66.046 1.3032 13
  67.055 0.5724 6
  69.029 0.1298 1
  69.528 0.2872 3
  70.53 0.4851 5
  71.538 0.614 6
  74.017 0.9123 9
  75.025 2.3861 24
  76.032 4.5703 46
  76.532 0.622 6
  77.04 28.1386 281
  77.537 1.0759 11
  78.046 6.4332 64
  79.056 8.4151 84
  80.058 0.9735 10
  81.035 0.5456 5
  81.071 0.8466 8
  82.033 0.2406 2
  82.532 0.3759 4
  83.045 0.2141 2
  83.538 1.8491 18
  84.04 0.6625 7
  84.541 0.2948 3
  87.025 0.5143 5
  88.031 0.5818 6
  89.04 7.8863 79
  89.538 1.5099 15
  90.042 7.3957 74
  90.544 1.9668 20
  91.054 6.0146 60
  91.096 0.1393 1
  92.054 1.7512 17
  93.064 0.5822 6
  94.077 0.2603 3
  95.05 0.3146 3
  95.538 0.6525 7
  96.041 0.2961 3
  96.543 0.4189 4
  97.045 0.4389 4
  100.03 0.1791 2
  101.04 1.2009 12
  102.047 2.4647 25
  103.055 5.4862 55
  104.056 1.6124 16
  105.046 1.0951 11
  106.054 1.1047 11
  107.054 0.9582 10
  108.058 0.2366 2
  109.066 0.8697 9
  113.04 1.0238 10
  114.046 1.0708 11
  115.056 3.6334 36
  116.054 1.7797 18
  117.059 1.0805 11
  118.058 1.2817 13
  119.062 1.1705 12
  120.082 1.2793 13
  121.087 0.3446 3
  122.074 0.2732 3
  125.04 0.2836 3
  126.048 1.2066 12
  127.055 3.2733 33
  128.057 2.9415 29
  129.06 1.2712 13
  130.066 1.359 14
  131.063 2.0961 21
  132.069 2.3428 23
  133.075 0.5213 5
  134.049 0.905 9
  135.055 0.2986 3
  137.04 0.2217 2
  138.047 0.5427 5
  139.056 6.8903 69
  140.054 5.9772 60
  141.061 1.9167 19
  142.066 0.6881 7
  143.068 0.7736 8
  144.072 0.5415 5
  145.078 0.5386 5
  146.051 0.163 2
  147.057 0.4378 4
  150.048 0.5358 5
  151.055 2.5295 25
  152.063 8.1376 81
  153.066 3.7711 38
  154.067 5.9386 59
  155.072 2.8846 29
  156.072 3.0246 30
  157.077 4.9249 49
  158.083 1.537 15
  159.089 0.3105 3
  160.065 1.4175 14
  161.069 0.3745 4
  163.056 0.3845 4
  164.054 1.2985 13
  165.065 2.4817 25
  166.067 13.7827 138
  167.074 47.6999 477
  167.714 0.1906 2
  168.079 31.9796 319
  168.655 0.2158 2
  169.08 15.5177 155
  169.636 0.1647 2
  169.718 0.1244 1
  170.083 3.7285 37
  171.092 2.143 21
  172.097 0.5634 6
  176.057 0.188 2
  177.06 0.8709 9
  178.067 4.314 43
  178.194 0.1365 1
  179.072 5.5782 56
  179.2 0.2521 3
  180.082 46.322 463
  180.666 0.1633 2
  181.085 21.101 211
  181.702 0.1764 2
  182.086 13.0866 131
  182.646 0.1248 1
  182.699 0.1286 1
  182.758 0.1314 1
  183.074 8.0016 80
  184.075 2.7609 28
  185.072 2.9397 29
  186.077 0.7848 8
  190.066 0.6074 6
  191.074 2.4808 25
  192.08 3.6904 37
  192.205 0.1398 1
  193.08 11.4194 114
  194.093 6.8712 69
  195.103 11.6752 117
  196.107 5.6771 57
  197.108 14.5999 146
  198.112 4.1777 42
  199.088 1.232 12
  200.092 0.308 3
  205.077 1.0898 11
  206.085 2.1544 22
  207.093 7.727 77
  208.099 8.3145 83
  209.107 4.6614 47
  210.093 1.7992 18
  211.096 0.8057 8
  212.123 0.3688 4
  213.067 3.3505 33
  214.072 1.036 10
  223.088 0.4345 4
  224.094 0.6822 7
  225.102 10.5199 105
  226.106 2.5524 25
  227.095 0.3751 4
  241.098 0.5705 6
  242.106 100 999
  242.825 0.3212 3
  243.11 33.7622 337
  244.114 4.2234 42
  244.489 0.1574 2
  245.116 0.4295 4
//