MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002911
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002911
RECORD_TITLE: O-ACETOXY NITROBENZENE; 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$NAME: O-ACETOXY NITROBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7NO4
CH$EXACT_MASS: 181.03751
CH$SMILES: CC(=O)Oc(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
CH$LINK: INCHIKEY
MRCKRGSNLOHYRA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7060590
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9200000000-50d8071a1816eb862d72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
15 6.8 68
30 3.6 36
38 3.33 33
39 3.97 40
42 2.33 23
43 99.99 999
44 3.01 30
50 2.01 20
51 2.17 22
63 6.84 68
64 4.74 47
65 4.74 47
81 2.95 30
93 2.13 21
109 2.51 25
139 37.27 373
140 2.7 27
181 3.04 30
//