ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010587
RECORD_TITLE: BETA-HYDROXY-4-NITROBENZENEPROPANENITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: BETA-HYDROXY-4-NITROBENZENEPROPANENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈N₂O₃
CH$EXACT_MASS: 192.05349
CH$SMILES: N#CCC(O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C9H8N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4,9,12H,5H2
CH$LINK: CAS 71312-64-6
CH$LINK: INCHIKEY HJMGPNYFZRPELU-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0udi-8900000000-6ba05615cd8c9851a2f7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  27 1.99 20
  28 2.95 30
  29 2.82 28
  30 6.17 62
  38 1.99 20
  39 5.83 58
  40 4.33 43
  41 4.57 46
  42 2.54 25
  46 2.09 21
  50 8.67 87
  51 15.33 153
  52 4.57 46
  62 1.62 16
  63 3.71 37
  64 1.13 11
  65 3.65 37
  66 6.68 67
  68 1 10
  74 3.37 34
  75 4.12 41
  76 5.78 58
  77 20 200
  78 14.66 147
  79 1.15 12
  89 1.28 13
  91 2.95 30
  92 1.11 11
  94 13.58 136
  101 1.99 20
  102 1.09 11
  104 2.2 22
  105 11.42 114
  106 13.32 133
  107 1.69 17
  122 5.91 59
  128 1.86 19
  136 1.71 17
  150 2.52 25
  151 1.24 12
  152 99.99 999
  153 7.66 77
  193 0.96 10
//