MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003556
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003556
RECORD_TITLE: 1,1,3-TRIS(2-METHYL-4-HYDROXY-5-TERT-BUTYLPHENYL)BUTANE; 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$NAME: 1,1,3-TRIS(2-METHYL-4-HYDROXY-5-TERT-BUTYLPHENYL)BUTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C37H52O3
CH$EXACT_MASS: 544.39165
CH$SMILES: Cc(c1)c(O)cc(c(C(CC(C)c(c3)c(C)cc(c3C(C)(C)C)O)c(c2)c(C)cc(O)c(C(C)(C)C)2)1)C(C)(C)C
CH$IUPAC: InChI=1S/C37H52O3/c1-21(25-18-30(36(8,9)10)33(39)16-22(25)2)14-27(26-19-31(37(11,12)13)34(40)17-23(26)3)28-15-24(4)32(38)20-29(28)35(5,6)7/h15-21,27,38-40H,14H2,1-13H3
CH$LINK: INCHIKEY
WIDXGWNAHCYPJN-UHFFFAOYSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000i-4109000000-f73da7d57ca97c249665
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
29 4.46 45
39 2.66 27
41 8.7 87
43 4.67 47
55 4.31 43
57 28.01 280
59 5.61 56
69 3.08 31
91 9.05 91
92 4.48 45
121 2.67 27
135 2.11 21
147 2.38 24
149 3.2 32
161 2.68 27
175 3.97 40
189 2.05 21
191 9.81 98
205 10.33 103
309 2.93 29
323 7.47 75
337 2.24 22
339 99.99 999
340 25.5 255
341 3.7 37
353 3.23 32
365 4.22 42
412 4.54 45
544 7.04 70
545 3.39 34
//