ACCESSION: MSBNK-MSSJ-MSJ02427
RECORD_TITLE: 4-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/P-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$NAME: 4-Ethyl-N-(2-nitrophenyl)aniline
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₄N₂O₂
CH$EXACT_MASS: 242.105520
CH$SMILES: [O-][N+](=O)c1ccccc1Nc1ccc(CC)cc1
CH$IUPAC: InChI=1S/C14H14N2O2/c1-2-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)16(17)18/h3-10,15H,2H2,1H3
CH$LINK: INCHIKEY PWWDOADAYRLQDX-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 11.64 min

PK$SPLASH: splash10-005c-3890000000-594cd28d876025a7208b
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  27.025 4.0624 41
  28.007 0.3991 4
  28.02 0.431 4
  29.041 1.9434 19
  30 1.965 20
  38.017 0.6712 7
  39.025 6.7939 68
  40.032 0.7632 8
  41.04 1.3072 13
  42.041 0.1262 1
  50.017 3.0752 31
  51.025 8.4857 85
  51.055 0.1483 1
  51.081 0.1244 1
  52.032 2.4528 25
  53.04 2.4863 25
  54.041 0.2508 3
  55.056 0.2591 3
  57.034 0.2233 2
  62.017 0.9177 9
  63.025 7.0069 70
  63.068 0.1213 1
  64.032 3.1049 31
  65.04 5.062 51
  66.045 0.9744 10
  67.054 0.278 3
  69.528 0.2993 3
  70.53 0.4828 5
  71.538 0.578 6
  72.041 0.2453 2
  74.017 0.8285 8
  75.025 2.025 20
  76.032 3.7669 38
  76.532 0.5921 6
  77.04 20.592 206
  77.537 1.0995 11
  78.046 5.2655 53
  79.056 4.4321 44
  80.057 0.4897 5
  81.07 0.2009 2
  82.033 0.2226 2
  82.532 0.3587 4
  83.035 0.2167 2
  83.538 2.3594 24
  84.041 1.1582 12
  84.543 0.4756 5
  87.025 0.4586 5
  88.031 0.4556 5
  89.04 8.4165 84
  89.538 1.7147 17
  90.043 7.6911 77
  90.544 1.5988 16
  91.053 3.9433 39
  92.054 0.8999 9
  93.069 0.3901 4
  95.538 0.7272 7
  96.041 0.3894 4
  96.543 0.6916 7
  97.048 0.9931 10
  97.548 0.329 3
  98.05 0.151 2
  99.034 0.1497 1
  100.032 0.1741 2
  101.04 1.192 12
  102.047 2.1157 21
  103.054 4.4593 45
  103.547 1.1465 11
  104.055 1.8836 19
  104.553 0.2273 2
  105.071 1.3957 14
  106.056 0.3158 3
  107.051 2.6575 27
  108.057 0.8369 8
  109.066 0.2413 2
  112.048 0.4881 5
  113.04 0.7817 8
  114.046 0.8142 8
  115.056 2.728 27
  116.054 1.552 16
  117.059 0.7488 7
  118.061 0.4666 5
  119.064 0.3455 3
  120.078 0.1941 2
  121.052 0.5378 5
  125.04 0.2943 3
  126.048 1.043 10
  127.055 2.8218 28
  128.056 2.9574 30
  129.061 1.0261 10
  130.067 0.7639 8
  131.065 0.5536 6
  132.069 0.5296 5
  133.074 0.1393 1
  137.041 0.1905 2
  138.047 0.4569 5
  139.056 5.4204 54
  140.054 4.711 47
  141.061 1.554 16
  142.066 0.4864 5
  143.07 0.3727 4
  144.076 0.1538 2
  150.048 0.4664 5
  151.055 2.5643 26
  152.063 8.2745 83
  153.066 3.5989 36
  154.067 3.8502 38
  155.072 1.4935 15
  156.074 0.6457 6
  157.078 0.6804 7
  158.084 0.3881 4
  160.065 0.518 5
  161.069 0.1921 2
  163.055 0.3193 3
  164.054 1.0323 10
  165.066 1.6803 17
  166.067 9.1387 91
  167.074 21.5517 215
  168.08 12.8038 128
  169.084 3.8488 38
  170.085 0.712 7
  171.091 0.2982 3
  177.059 0.914 9
  178.067 5.9382 59
  178.19 0.1692 2
  179.073 7.5752 76
  179.203 0.3167 3
  180.082 66.5364 665
  180.748 0.2501 2
  181.087 31.0706 310
  181.692 0.2492 2
  182.089 6.6553 66
  182.688 0.1578 2
  182.763 0.1435 1
  183.078 1.976 20
  183.296 0.1288 1
  184.076 0.7909 8
  185.076 0.3479 3
  190.067 0.5437 5
  191.074 2.2759 23
  192.079 3.6036 36
  192.207 0.1754 2
  193.08 12.68 127
  194.092 6.0435 60
  195.102 4.7798 48
  196.082 2.7656 28
  197.086 3.4099 34
  198.088 1.0749 11
  199.09 0.2363 2
  205.077 0.6209 6
  206.085 1.4239 14
  207.093 4.6613 47
  207.22 0.1351 1
  208.099 3.346 33
  209.108 3.9739 40
  210.113 1.6448 16
  211.111 0.291 3
  212.129 0.4195 4
  213.067 0.3244 3
  214.073 0.1778 2
  225.102 3.5723 36
  226.107 0.9786 10
  227.082 100 999
  227.83 0.3218 3
  228.087 40.2789 402
  228.847 0.2674 3
  229.091 5.0552 51
  229.939 0.1446 1
  230.094 0.5008 5
  241.098 1.3325 13
  242.106 87.3988 873
  242.662 0.2 2
  242.794 0.2874 3
  243.111 36.1583 361
  243.914 0.2213 2
  244.045 0.1316 1
  244.114 4.7958 48
  244.53 0.1815 2
  245.118 0.4729 5
//