MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000176
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000176
RECORD_TITLE: PARA 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$NAME: PARA TOLUALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O
CH$EXACT_MASS: 120.05751
CH$SMILES: O=Cc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
CH$LINK: INCHIKEY
FXLOVSHXALFLKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041520
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$SPLASH: splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
27 2.12 21
29 1.06 11
37 1.06 11
38 2.47 25
39 16.57 166
40 1.41 14
41 4.23 42
43 1.76 18
50 4.94 49
51 7.62 76
61 1.41 14
62 3.88 39
63 10.23 102
64 1.97 20
65 27.15 272
66 1.76 18
89 6.7 67
90 3.17 32
91 99.99 999
92 8.82 88
119 84.63 846
120 70.52 705
121 6 60
//