ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011112
RECORD_TITLE: 4-NITROBENZYL ALCOHOL; 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$NAME: 4-NITROBENZYL ALCOHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.04259
CH$SMILES: OCc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
CH$LINK: CAS 619-73-8
CH$LINK: INCHIKEY JKTYGPATCNUWKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1052298

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$SPLASH: splash10-0kdi-9300000000-f9a647fc48175bbc8400
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  26 1.36 14
  27 6.74 67
  29 7 70
  30 11.16 112
  31 8.99 90
  37 2 20
  38 3.26 33
  39 15.48 155
  40 1.68 17
  41 5.43 54
  46 4.2 42
  49 1.05 11
  50 17.72 177
  51 33.15 332
  52 9.26 93
  53 9.31 93
  55 2.32 23
  61 1.93 19
  62 5.57 56
  63 15.27 153
  64 4.02 40
  65 4.4 44
  66 4.23 42
  67 4.33 43
  73 1.34 13
  74 8 80
  75 6.6 66
  76 8.41 84
  77 99.99 999
  78 34.91 349
  79 27.27 273
  80 1.87 19
  86 1.25 13
  89 41.94 419
  90 5.45 55
  91 2.88 29
  92 2.6 26
  94 6.05 61
  95 2.05 21
  104 1.52 15
  105 11.39 114
  106 20.75 208
  107 64.53 645
  108 18.39 184
  109 1.24 12
  122 1.25 13
  124 6.55 66
  125 1.32 13
  136 16.51 165
  137 4.85 49
  152 4.88 49
  153 33.44 334
  154 4.17 42
//