ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004251
RECORD_TITLE: 2-NITROPHENYLACETIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: 2-NITROPHENYLACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO4
CH$EXACT_MASS: 195.05316
CH$SMILES: COC(=O)Cc(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
CH$LINK: INCHIKEY SWMFAAPTSMVULA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30334360
AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-002b-9500000000-434fbdf6676cdf7010b1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  37 4.1 41
  38 0.12 1
  39 10.8 108
  50 6.6 66
  51 13.8 138
  52 0.66 7
  53 3.3 33
  55 1.2 12
  62 5.4 54
  63 1.88 19
  64 8.7 87
  65 41 410
  66 4.1 41
  76 0.46 5
  77 20.5 205
  78 57.3 573
  79 10.4 104
  80 0.2 2
  89 23.4 234
  90 11.2 112
  91 22.1 221
  92 3.51 35
  93 4.6 46
  104 2 20
  105 11.2 112
  106 0.62 6
  107 1.2 12
  108 3.3 33
  119 2 20
  120 0.46 5
  121 14.2 142
  133 3.3 33
  135 4.6 46
  136 2.63 26
  137 2 20
  149 99.99 999
  150 1 10
  164 1.79 18
  165 1.6 16
//
