ACCESSION: MSBNK-MSSJ-MSJ02426
RECORD_TITLE: N1-(2-Ethylphenyl)benzene-1,2-diamine; 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-2_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 212.13135.

CH$NAME: N1-(2-Ethylphenyl)benzene-1,2-diamine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₆N₂
CH$EXACT_MASS: 212.131349
CH$SMILES: CCc1ccccc1Nc1ccccc1N
CH$IUPAC: InChI=1S/C14H16N2/c1-2-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10,16H,2,15H2,1H3
CH$LINK: INCHIKEY IVGIUOAWBIJLBR-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 10.89 min

PK$SPLASH: splash10-01q9-4930000000-c5cfce6e4af053e88e30
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  27.023 3.5457 35
  28.018 2.8545 29
  29.039 2.445 24
  30.034 0.6706 7
  38.015 0.5673 6
  39.023 8.5845 86
  39.072 0.1173 1
  40.03 0.7745 8
  41.038 1.554 16
  42.034 1.1332 11
  50.015 1.4678 15
  51.023 7.155 71
  52.029 3.7098 37
  53.038 6.1387 61
  54.034 2.0715 21
  55.041 0.1588 2
  62.015 0.5178 5
  63.023 3.9637 40
  64.03 2.0988 21
  65.038 13.8879 139
  66.043 2.8625 29
  67.044 0.5922 6
  70.528 0.27 3
  71.536 0.3786 4
  74.015 0.3484 3
  75.023 1.0669 11
  76.03 2.0353 20
  76.529 0.2345 2
  77.038 16.1458 161
  77.535 0.2776 3
  78.042 4.718 47
  79.052 3.6134 36
  80.049 14.4576 144
  81.055 1.5185 15
  83.536 1.9996 20
  84.037 0.5249 5
  84.539 0.4969 5
  85.041 0.2348 2
  88.029 0.1992 2
  89.037 3.9871 40
  89.536 1.5457 15
  90.041 3.9777 40
  90.541 0.4955 5
  91.051 9.2183 92
  91.544 0.4031 4
  92.05 4.4035 44
  93.057 12.9595 129
  94.063 1.647 16
  95.536 0.2454 2
  96.543 1.6184 16
  97.042 1.1022 11
  97.546 4.9222 49
  98.049 8.9652 90
  98.552 2.1166 21
  99.054 0.2157 2
  101.038 0.6984 7
  102.045 1.6455 16
  103.053 3.777 38
  104.052 2.1209 21
  105.069 4.3153 43
  106.065 5.7321 57
  107.06 6.9982 70
  108.067 3.0369 30
  109.073 0.2885 3
  113.038 0.2561 3
  114.044 0.3269 3
  115.054 1.9058 19
  116.051 1.1246 11
  117.057 3.9289 39
  118.064 6.8084 68
  118.2 0.1272 1
  119.07 5.1668 52
  120.08 18.7657 187
  121.084 1.9258 19
  126.046 0.4267 4
  127.053 1.7642 18
  128.054 2.1826 22
  129.059 1.209 12
  130.065 2.8379 28
  131.066 1.0551 11
  132.07 1.2881 13
  133.075 0.1985 2
  139.054 1.2443 12
  140.051 1.2485 12
  141.062 0.6211 6
  142.064 0.4986 5
  143.07 1.1409 11
  144.079 0.7028 7
  145.082 0.5199 5
  150.046 0.2249 2
  151.053 1.5174 15
  152.06 3.7873 38
  153.063 1.4804 15
  154.065 3.3171 33
  155.067 1.2559 13
  156.073 1.3576 14
  157.077 0.5726 6
  158.084 0.7268 7
  164.053 0.3917 4
  165.067 0.9046 9
  166.065 4.3738 44
  167.072 6.4598 65
  168.078 3.8753 39
  169.077 3.1958 32
  170.087 0.5871 6
  171.092 0.4803 5
  177.059 0.7601 8
  178.065 3.0159 30
  179.072 7.1757 72
  180.08 75.9403 759
  180.694 0.2602 3
  181.081 21.5935 216
  181.696 0.2247 2
  182.084 21.5698 215
  182.694 0.2294 2
  183.09 18.3562 183
  183.712 0.1678 2
  184.095 2.7697 28
  185.103 0.3132 3
  190.065 0.2218 2
  191.073 0.6789 7
  192.078 1.1015 11
  193.086 2.8028 28
  194.096 14.9079 149
  195.093 14.046 140
  196.102 3.9935 40
  197.107 27.4952 275
  197.769 0.1143 1
  198.11 3.8916 39
  199.113 0.2633 3
  199.275 0.1234 1
  199.351 0.1178 1
  206.084 0.227 2
  207.092 0.3325 3
  208.1 0.2463 2
  209.107 0.6861 7
  210.115 0.3766 4
  211.123 2.3368 23
  212.131 100 999
  212.652 0.1921 2
  212.803 0.3322 3
  213.135 15.7082 157
  213.867 0.225 2
  214.138 1.0965 11
  214.411 0.1628 2
  214.965 0.12 1
//