ACCESSION: MSBNK-MSSJ-MSJ02428
RECORD_TITLE: N1-(4-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/P-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$NAME: N1-(4-Ethylphenyl)benzene-1,2-diamine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₁₆N₂
CH$EXACT_MASS: 212.131349
CH$SMILES: CCc1ccc(cc1)Nc1ccccc1N
CH$IUPAC: InChI=1S/C14H16N2/c1-2-11-7-9-12(10-8-11)16-14-6-4-3-5-13(14)15/h3-10,16H,2,15H2,1H3
CH$LINK: INCHIKEY RTERVMDRFUZZIO-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 11.17 min

PK$SPLASH: splash10-01ot-4930000000-acc8d5cfd632e7188894
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  27.023 2.7361 27
  28.018 1.8491 18
  29.039 2.0026 20
  30.034 0.3 3
  38.015 0.3997 4
  39.023 5.7983 58
  40.03 0.536 5
  41.038 1.0431 10
  42.034 0.6199 6
  50.015 1.053 11
  51.023 4.3906 44
  52.029 2.7112 27
  53.038 4.3141 43
  54.034 1.322 13
  62.015 0.3993 4
  63.023 2.989 30
  64.03 1.7015 17
  65.038 11.8134 118
  66.042 1.879 19
  67.043 0.3352 3
  71.536 0.2987 3
  74.015 0.2284 2
  75.023 0.6808 7
  76.03 1.1192 11
  77.038 9.3313 93
  78.042 3.3823 34
  79.052 2.4097 24
  80.05 9.8969 99
  81.054 0.8774 9
  83.536 0.7826 8
  84.036 0.268 3
  84.539 0.4902 5
  85.041 0.2843 3
  89.038 4.5851 46
  89.536 0.3513 4
  90.044 2.9809 30
  91.05 7.8252 78
  91.544 0.4855 5
  92.05 5.2334 52
  93.057 3.5219 35
  94.062 0.353 4
  96.54 0.2329 2
  97.042 0.8186 8
  97.546 2.4367 24
  98.049 4.1371 41
  98.116 0.1486 1
  98.553 5.3193 53
  99.055 0.7199 7
  101.038 0.3982 4
  102.044 0.927 9
  103.053 1.7055 17
  104.054 1.2498 12
  105.058 1.0879 11
  106.065 3.3441 33
  107.061 3.2025 32
  108.067 0.9554 10
  114.044 0.1755 2
  115.054 1.1956 12
  116.051 0.8473 8
  117.058 1.1899 12
  118.058 1.4976 15
  119.063 1.8213 18
  120.08 0.7816 8
  121.087 0.2738 3
  126.046 0.2438 2
  127.053 1.1308 11
  128.058 1.4697 15
  129.063 0.6541 7
  130.065 1.5917 16
  131.064 0.8354 8
  132.068 1.1145 11
  139.054 0.6078 6
  140.051 0.6583 7
  141.064 0.4898 5
  142.065 0.34 3
  143.069 0.6264 6
  144.075 0.2322 2
  145.078 0.5055 5
  151.054 0.5561 6
  152.061 1.6054 16
  153.063 0.9384 9
  154.065 2.0864 21
  155.068 0.9881 10
  156.072 1.1097 11
  157.077 0.4512 5
  158.084 0.3777 4
  164.052 0.1944 2
  165.063 0.2913 3
  166.065 2.2239 22
  167.072 2.4198 24
  168.076 1.8249 18
  169.077 2.6005 26
  170.09 0.8069 8
  171.093 0.1933 2
  177.057 0.2438 2
  178.065 1.0823 11
  179.07 1.1549 12
  180.079 3.0202 30
  181.076 9.9077 99
  182.083 19.9782 200
  183.09 8.2561 82
  184.095 1.1269 11
  191.073 0.296 3
  192.077 0.3975 4
  193.079 0.9807 10
  194.086 1.8359 18
  195.092 6.5647 66
  196.098 2.1306 21
  197.107 100 999
  197.754 0.3439 3
  198.11 14.8382 148
  198.793 0.2351 2
  199.114 0.9873 10
  199.854 0.1272 1
  207.092 0.369 4
  208.099 0.2742 3
  209.107 0.4838 5
  210.115 0.4765 5
  211.123 3.5777 36
  211.248 0.1205 1
  212.131 67.908 678
  212.805 0.2341 2
  213.135 10.6574 106
  213.873 0.1601 2
  214.138 0.76 8
  214.412 0.1177 1
//