MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002238
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002238
RECORD_TITLE: PARA-METHYLHIPPURIC ACID; 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$NAME: PARA-METHYLHIPPURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H11NO3
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
CH$LINK: INCHIKEY
NRSCPTLHWVWLLH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00181580
AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-014i-5900000000-3993dac60df8a66d7eb9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
51 4.11 41
56 1.61 16
62 2.54 25
63 7.7 77
64 3.22 32
65 30.06 301
66 1.93 19
73 1.25 13
74 1.61 16
77 1.61 16
89 8.31 83
90 8.95 90
91 17.67 177
92 6.05 61
105 1.29 13
118 11.54 115
119 99.99 999
120 10.04 100
148 10.93 109
149 17.11 171
150 1.57 16
193 1.25 13
//
system version 2.2.6-SNAPSHOT