ACCESSION: MSBNK-MSSJ-MSJ02425
RECORD_TITLE: 2-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/O-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$NAME: 2-Ethyl-N-(2-nitrophenyl)aniline
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₄N₂O₂
CH$EXACT_MASS: 242.105520
CH$SMILES: [O-][N+](=O)c1ccccc1Nc1ccccc1CC
CH$IUPAC: InChI=1S/C14H14N2O2/c1-2-11-7-3-4-8-12(11)15-13-9-5-6-10-14(13)16(17)18/h3-10,15H,2H2,1H3
CH$LINK: INCHIKEY MXJLUCHNRXBWME-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 11.27 min

PK$SPLASH: splash10-053u-3950000000-6a45cce16a4304c63ac4
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  27.025 5.2281 52
  27.996 0.3837 4
  28.02 0.7562 8
  29.04 2.2212 22
  30 2.7546 28
  38.017 0.8543 9
  39.025 9.2816 93
  39.068 0.1401 1
  40.031 0.9353 9
  41.04 1.7663 18
  42.036 0.2467 2
  43.019 0.4605 5
  50.017 4.1843 42
  51.025 12.3497 123
  52.031 3.264 33
  53.04 3.2802 33
  54.039 0.3314 3
  55.02 0.3103 3
  57.035 0.2832 3
  62.017 1.1198 11
  63.025 7.9979 80
  63.089 0.1178 1
  64.031 3.3829 34
  65.04 7.8841 79
  65.079 0.1231 1
  65.102 0.1224 1
  66.045 1.4915 15
  67.053 0.3095 3
  69.528 0.4023 4
  70.032 0.262 3
  70.53 0.6025 6
  71.537 0.2905 3
  74.017 1.088 11
  75.024 2.8272 28
  75.528 0.3627 4
  76.032 5.7278 57
  76.532 0.6624 7
  77.04 32.3574 323
  77.537 0.7701 8
  78.046 7.0779 71
  79.055 5.7123 57
  79.112 0.1269 1
  80.054 0.919 9
  81.034 0.2732 3
  81.07 0.2629 3
  82.032 0.3695 4
  82.531 0.5568 6
  83.035 0.2278 2
  83.538 3.5298 35
  84.04 0.8256 8
  87.024 0.5745 6
  88.031 0.6265 6
  89.039 7.8816 79
  89.538 2.2386 22
  90.042 7.5083 75
  90.543 2.1231 21
  91.054 8.3242 83
  92.054 2.0622 21
  93.059 1.1578 12
  94.066 0.311 3
  95.538 1.3001 13
  96.04 0.4289 4
  96.545 1.7919 18
  97.046 0.7921 8
  97.547 0.2452 2
  99.024 0.1951 2
  100.03 0.2004 2
  101.04 1.6763 17
  102.047 3.064 31
  102.539 0.2096 2
  103.051 7.3649 74
  103.546 1.689 17
  104.053 2.5056 25
  105.07 1.3077 13
  106.066 2.1035 21
  107.054 0.6999 7
  108.048 0.3433 3
  109.061 0.3004 3
  113.04 1.155 12
  114.046 1.1495 11
  115.055 3.772 38
  116.053 1.8839 19
  117.059 2.7843 28
  118.066 3.2211 32
  119.07 1.2727 13
  120.081 0.8571 9
  121.07 0.2483 2
  125.04 0.4056 4
  126.048 1.5294 15
  127.055 3.4565 35
  128.055 3.4892 35
  129.059 1.2165 12
  130.066 1.8893 19
  131.067 0.7603 8
  132.07 0.3951 4
  137.039 0.2516 3
  138.047 0.5704 6
  139.055 6.69 67
  140.053 5.429 54
  141.061 1.7467 17
  142.065 0.7129 7
  143.071 0.7127 7
  144.077 0.2922 3
  145.078 0.3116 3
  150.048 0.7755 8
  151.055 3.7019 37
  152.062 10.4902 105
  153.065 4.0201 40
  154.067 4.5603 46
  155.071 1.3677 14
  156.072 1.2767 13
  157.078 1.1135 11
  158.085 0.3134 3
  159.093 0.2378 2
  163.055 0.5461 5
  164.055 1.4607 15
  165.069 3.4126 34
  166.067 11.1087 111
  167.074 30.1058 301
  168.079 14.8719 149
  169.08 5.1538 51
  170.08 1.0254 10
  171.092 0.493 5
  176.059 0.3824 4
  177.06 1.6204 16
  178.067 7.1953 72
  179.073 18.3159 183
  180.081 100 999
  180.692 0.3551 4
  181.084 36.2626 362
  181.697 0.3094 3
  182.086 9.6994 97
  182.707 0.2152 2
  183.085 2.5889 26
  183.718 0.1243 1
  184.077 0.6404 6
  184.202 0.1162 1
  185.073 0.458 5
  190.066 0.9363 9
  191.074 3.7539 38
  191.202 0.1442 1
  192.079 7.1794 72
  192.209 0.2631 3
  193.087 11.8375 118
  194.096 18.8428 188
  195.099 7.8599 79
  196.068 5.2206 52
  197.072 16.4054 164
  198.077 3.4078 34
  199.082 0.4343 4
  205.077 2.2882 23
  206.085 9.113 91
  206.216 0.5968 6
  206.289 0.1285 1
  207.092 75.2359 752
  207.758 0.2561 3
  208.098 29.1395 291
  208.803 0.2107 2
  209.104 6.1504 61
  210.08 3.378 34
  211.085 0.7448 7
  212.127 0.1987 2
  213.067 2.5522 25
  214.072 0.6597 7
  223.088 2.7647 28
  224.092 0.7092 7
  225.102 4.6919 47
  226.106 1.1032 11
  227.082 1.8324 18
  228.086 0.4694 5
  241.096 0.1616 2
  242.106 89.0698 890
  242.663 0.1908 2
  242.789 0.2839 3
  243.11 25.809 258
  243.933 0.1808 2
  244.113 3.1689 32
  244.501 0.1351 1
  245.117 0.3245 3
//