ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004106
RECORD_TITLE: ADRENOLUTIN; 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$NAME: ADRENOLUTIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉NO₃
CH$EXACT_MASS: 179.05824
CH$SMILES: Oc(c1)c(O)cc(n(C)2)c1c(O)c2
CH$IUPAC: InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3
CH$LINK: INCHIKEY DINWCUSJIVPQIO-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0fml-9600000000-e443993fc6dedd110e2a
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  14 2 20
  15 17.6 176
  18 5.1 51
  26 2.4 24
  27 17.3 173
  28 10.4 104
  29 7.7 77
  37 0.43 4
  38 8 80
  39 24 240
  40 5.5 55
  41 1.75 18
  42 64.6 646
  43 8.8 88
  44 7.9 79
  49 0.34 3
  50 21.5 215
  51 33.4 334
  52 19.4 194
  52.5 1.03 10
  53 19.1 191
  53.5 2.2 22
  54 6.3 63
  55 1.89 19
  56 3.6 36
  57 1.7 17
  60.5 1.8 18
  61 0.46 5
  62 15.6 156
  63 13.5 135
  64 8.1 81
  65 1.13 11
  66 8.6 86
  67 11.4 114
  68 8.7 87
  69 0.37 4
  74 1.9 19
  75 3.4 34
  76 3.6 36
  77 1.97 20
  78 7.7 77
  79 7.1 71
  80 6.6 66
  81 1.53 15
  82 11.4 114
  89.5 8.2 82
  90 4.1 41
  91 0.3 3
  92 2.7 27
  93 3.7 37
  94 6.8 68
  95 0.45 5
  103 1.6 16
  104 11.6 116
  105 8.9 89
  106 0.35 4
  107 3.9 39
  108 8.6 86
  109 17.6 176
  110 0.4 4
  118 1.9 19
  121 2.3 23
  122 5.1 51
  123 99.99 999
  124 8.5 85
  127 2.7 27
  129 1.5 15
  132 3.12 31
  133 5.1 51
  134 2.9 29
  135 2.3 23
  136 2.98 30
  137 3.5 35
  149 2.4 24
  150 3.21 32
  151 7.7 77
  164 2.5 25
  165 1.2 12
  178 0.69 7
  179 87 870
  180 10.4 104
//