MassBank Record: MSBNK-Osaka_Univ-OUF00063
ACCESSION: MSBNK-Osaka_Univ-OUF00063
RECORD_TITLE: 4-Hydroxybenzyl alcohol; GC-EI-TOF; MS; n TMS; RT:553.420 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 4-Hydroxybenzyl alcohol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H8O2
CH$EXACT_MASS: 124.05243
CH$SMILES: OCc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
CH$LINK: CAS
623-05-2
CH$LINK: CHEBI
437856
CH$LINK: CHEMSPIDER
122
CH$LINK: PUBCHEM
CID:125
CH$LINK: INCHIKEY
BVJSUAQZOZWCKN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8073920
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1501.287
AC$CHROMATOGRAPHY: RETENTION_TIME 553.420 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00os-0930000000-fb426d5a8be1daafc38c
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
85 22 22
86 5 5
87 14 14
88 4 4
89 113 113
90 46 46
91 75 75
92 8 8
93 13 13
94 2 2
95 28 28
96 7 7
97 9 9
98 2 2
99 5 5
100 2 2
101 4 4
102 11 11
103 55 55
104 48 48
105 71 71
106 71 71
107 26 26
108 3 3
109 8 8
110 2 2
111 11 11
112 3 3
113 2 2
114 1 1
115 13 13
116 3 3
117 15 15
118 5 5
119 97 97
120 13 13
121 23 23
122 4 4
123 10 10
124 2 2
125 1 1
127 2 2
128 1 1
129 1 1
130 2 2
131 22 22
132 5 5
133 56 56
134 11 11
135 37 37
136 6 6
137 16 16
138 3 3
139 1 1
143 4 4
144 1 1
145 14 14
146 4 4
147 521 521
148 89 89
149 123 123
150 24 24
151 69 69
152 13 13
153 4 4
154 1 1
157 1 1
159 2 2
160 1 1
161 24 24
162 8 8
163 95 95
164 31 31
165 100 100
166 15 15
167 7 7
168 1 1
169 1 1
175 3 3
176 2 2
177 27 27
178 14 14
179 999 999
180 186 186
181 54 54
182 7 7
183 1 1
190 4 4
191 9 9
192 3 3
193 38 38
194 10 10
195 7 7
196 2 2
207 10 10
208 4 4
209 33 33
210 11 11
211 5 5
212 1 1
219 1 1
220 1 1
221 2 2
222 1 1
223 42 42
224 13 13
225 18 18
226 6 6
227 2 2
235 7 7
236 4 4
237 30 30
238 15 15
239 5 5
240 1 1
251 6 6
252 3 3
253 232 232
254 73 73
255 27 27
256 5 5
257 1 1
260 1 1
261 1 1
263 1 1
264 1 1
265 2 2
266 2 2
267 207 207
268 285 285
269 80 80
270 27 27
271 4 4
//
system version 2.2.8-SNAPSHOT