ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011906
RECORD_TITLE: 2-METHYL-4-NITROANILINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-METHYL-4-NITROANILINE
CH$NAME: 4-NITRO-O-TOLUIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₂O₂
CH$EXACT_MASS: 152.05858
CH$SMILES: [O-1][N+1](=O)c(c1)cc(C)c(N)c1
CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
CH$LINK: CAS 99-52-5
CH$LINK: COMPTOX DTXSID3025629
CH$LINK: INCHIKEY XTTIQGSLJBWVIV-UHFFFAOYSA-N
CH$LINK: NIKKAJI J95.088B
CH$LINK: PUBCHEM CID:7441

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ufr-9600000000-9f216819e597c04067e9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  17 4.79 48
  18 15.69 157
  27 4.2 42
  28 8.98 90
  29 1.14 11
  30 4.58 46
  37 1.35 14
  38 3.81 38
  39 11.67 117
  40 1.78 18
  41 4.69 47
  42 3.88 39
  46 2.09 21
  50 6.83 68
  51 14.07 141
  52 12.18 122
  53 9.79 98
  54 5.54 55
  55 1.22 12
  61 1 10
  62 2.65 27
  63 6.91 69
  64 2.47 25
  65 6.4 64
  66 6.12 61
  67 3.67 37
  74 2.44 24
  75 2.55 26
  76 3.29 33
  77 57.18 572
  78 15.68 157
  79 46.74 467
  80 6.9 69
  89 2.08 21
  91 2.03 20
  92 1.03 10
  93 6.39 64
  94 16.54 165
  95 1.29 13
  104 12.84 128
  105 6.64 66
  106 65.63 656
  107 7.48 75
  121 1.08 11
  122 4.54 45
  135 1.08 11
  136 1.18 12
  152 99.99 999
  153 8.81 88
//