MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006130
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006130
RECORD_TITLE: BENZYL BUTYL PHTHALATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: BENZYL BUTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20O4
CH$EXACT_MASS: 312.13616
CH$SMILES: CCCCOC(=O)c(c2)c(ccc2)C(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
CH$LINK: INCHIKEY
IRIAEXORFWYRCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020205
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-052g-7961000000-aa90e1eaafd27f761625
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
76 2.85 29
77 3.01 30
78 1.41 14
79 2.18 22
89 1.75 18
90 1.02 10
91 99.99 999
92 8.06 81
93 1.59 16
104 7 70
105 5.73 57
106 1.1 11
107 3.62 36
108 1.11 11
121 1.79 18
122 4.11 41
123 7.4 74
129 1.09 11
131 6.27 63
132 6.31 63
133 3.76 38
135 3.74 37
149 78.61 786
150 8.16 82
165 2.55 26
178 2.77 28
189 1.79 18
205 51.86 519
206 35.12 351
207 3.65 37
238 6.5 65
240 1.27 13
312 2.54 25
313 15.68 157
314 2.61 26
//
system version 2.2.8-SNAPSHOT