MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004783
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004783
RECORD_TITLE: OCTYL P-TOLUENESULFONATE; 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$NAME: OCTYL P-TOLUENESULFONATE
CH$NAME: 4-METHYLBENZENESULFONIC ACID OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24O3S
CH$EXACT_MASS: 284.14462
CH$SMILES: CCCCCCCCOS(=O)(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C15H24O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
CH$LINK: CAS
3386-35-4
CH$LINK: INCHIKEY
LYQJBZLAANNIER-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70344766
AC$INSTRUMENT: JEOL JMS-D-3000
AC$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$SPLASH: splash10-00dl-9400000000-93a513565490bc4670a3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
41 34.08 341
42 15.72 157
43 22.41 224
55 38.13 381
56 45.27 453
57 20.26 203
65 15.64 156
68 6.85 69
69 39.9 399
70 50.76 508
71 8.17 82
82 7.3 73
83 32.43 324
84 67.76 678
85 5.15 52
91 63.02 630
92 10.68 107
107 4.62 46
111 4.95 50
112 61.28 613
113 5.98 60
155 29.46 295
157 4.66 47
172 38.09 381
173 99.99 999
174 10.27 103
175 5.36 54
284 0.33 3
//