ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011232
RECORD_TITLE: 4-NITROPHENYLACETIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 4-NITROPHENYLACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇NO₄
CH$EXACT_MASS: 181.03751
CH$SMILES: OC(=O)Cc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
CH$LINK: COMPTOX DTXSID6059289
CH$LINK: INCHIKEY YBADLXQNJCMBKR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4661

AC$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-003f-9800000000-e7da22e79a6f5fd24514
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  39 5.8 58
  41 2 20
  43 3.8 38
  44 23.8 238
  45 6 60
  51 4 40
  52 2.1 21
  53 3.5 35
  55 1.4 14
  63 2.8 28
  65 14.2 142
  77 34.5 345
  78 23.8 238
  79 20.9 209
  80 1.6 16
  89 22.2 222
  90 17.9 179
  91 59.6 596
  92 4.9 49
  105 1.9 19
  106 19.3 193
  107 13.4 134
  109 7.8 78
  117 2.6 26
  120 4.6 46
  121 5.7 57
  135 9.7 97
  136 36.7 367
  137 12.4 124
  150 1.7 17
  151 2.7 27
  165 2.6 26
  181 99.99 999
  182 9.4 94
  183 1.3 13
//