MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008787
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008787
RECORD_TITLE: TOLUALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
LICENSE: CC BY-NC-SA
CH$NAME: TOLUALDEHYDE
CH$NAME: 4-METHYLBENZALDEHYDE
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: CAS
104-87-0
CH$LINK: INCHIKEY
FXLOVSHXALFLKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041520
AC$INSTRUMENT: HP 5970
AC$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$SPLASH: splash10-00r6-9500000000-8499fc6c52a970ddef6f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
37 3.07 31
38 5.84 58
39 25.67 257
41 5.37 54
43 3.47 35
44 2.98 30
50 8.56 86
51 12.98 130
52 2.77 28
53 2.89 29
61 3.27 33
62 8.56 86
63 16.8 168
64 5.25 53
65 28.25 283
74 2.41 24
89 9.72 97
91 99.99 999
92 10.02 100
119 74.19 742
120 74.79 748
121 8.3 83
//
system version 2.2.8-SNAPSHOT