MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000174
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000174
RECORD_TITLE: ORTHO TOLUALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO TOLUALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O
CH$EXACT_MASS: 120.05751
CH$SMILES: O=Cc(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
CH$LINK: INCHIKEY
BTFQKIATRPGRBS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1022051
AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-00r6-9500000000-7839fe7727fd4eead2bf
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
27 2.53 25
29 1.27 13
37 1.27 13
38 2.85 29
39 17.09 171
40 1.39 14
41 4.43 44
43 2.53 25
44 2.85 29
50 4.81 48
51 8.1 81
61 1.58 16
62 3.8 38
63 10.38 104
64 2.22 22
65 26.27 263
66 1.9 19
77 1.9 19
89 6.52 65
90 3.61 36
91 99.99 999
92 9.75 98
119 65.7 657
120 70.25 703
121 6.14 61
//