MassBank Record: MSBNK-MSSJ-MSJ02090
ACCESSION: MSBNK-MSSJ-MSJ02090
RECORD_TITLE: rac-(S)-1-((2S,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol; GC-EI-TOF; MS; POSITIVE; EI; 70 V
DATE: 2023.03.27
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: S. Takahashi, D. Satoh, M. Hayashi, K. Takahashi, K. Yamaguchi, T. Nakamura, H. Koshino. Total Synthesis of the Proposed Structure for Aromin and Its Structural Revision. J. Org. Chem. 2016, 81, 22, 11222-11234. doi: 10.1021/acs.joc.6b02187
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was ST-2709A-1_ei.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 250 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 141.09155.
CH$NAME: rac-(S)-1-((2S,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C9H16O3
CH$EXACT_MASS: 172.10995
CH$SMILES: C=C[C@@H](O)C[C@@H]1CC[C@@H](CO)O1
CH$IUPAC: InChI=1S/C9H16O3/c1-2-7(11)5-8-3-4-9(6-10)12-8/h2,7-11H,1,3-6H2/t7-,8+,9+/m1/s1
CH$LINK: INCHIKEY
AIGFNCGWXQJZIU-VGMNWLOBSA-N
CH$LINK: PUBCHEM
CID:132534597
AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min.
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.85 min.
PK$SPLASH: splash10-0a4i-9000000000-a0b94fb09002cfd8b454
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
26.015 0.6503 6
27.023 12.9136 129
27.065 0.137 1
28.005 1.3214 13
28.031 3.8508 38
29.002 11.0022 110
29.039 16.0706 161
30.009 0.366 4
30.043 0.4431 4
31.018 17.118 171
31.061 0.1668 2
31.989 0.7418 7
32.024 0.328 3
35.976 0.6511 7
39.023 9.5788 96
40.03 1.4039 14
41.039 23.1599 231
41.091 0.232 2
42.01 1.7015 17
42.046 3.2048 32
43.018 16.8346 168
43.054 4.5923 46
43.108 0.1371 1
44.025 4.7594 48
44.057 0.1909 2
45.033 4.0849 41
47.013 0.3012 3
51.023 0.8503 8
52.031 0.4932 5
53.039 4.9725 50
54.046 5.4352 54
55.018 13.7984 138
55.054 22.2783 223
55.158 0.1418 1
56.025 3.7421 37
56.061 2.9159 29
57.033 100 999
57.07 5.0375 50
57.406 0.2806 3
57.663 0.1798 2
57.941 0.1365 1
58.038 4.3943 44
58.073 0.2276 2
59.049 2.1368 21
61.028 1.1822 12
65.039 1.2443 12
66.046 0.8757 9
67.054 14.279 143
67.119 0.1654 2
68.026 0.7929 8
68.061 2.0263 20
69.033 12.5662 126
69.069 1.3386 13
70.041 2.9418 29
70.075 0.2019 2
71.049 6.0002 60
72.055 0.4658 5
73.028 0.2674 3
73.064 0.8348 8
74.036 0.336 3
77.039 2.1833 22
78.045 0.3726 4
79.054 14.7391 147
79.124 0.1789 2
80.061 3.7284 37
81.034 1.3317 13
81.07 2.5252 25
82.041 0.7412 7
82.074 0.2229 2
83.049 8.271 83
84.056 1.2236 12
85.028 0.266 3
85.065 6.9707 70
86.069 0.42 4
87.044 66.0247 660
87.225 0.1418 1
87.454 0.164 2
87.508 0.1713 2
87.819 0.1228 1
88.048 2.8388 28
88.123 0.1185 1
88.184 0.1132 1
89.049 0.2844 3
91.054 0.8744 9
93.07 2.0345 20
94.076 0.2936 3
95.049 1.1291 11
95.086 7.3067 73
96.057 0.767 8
96.089 0.5233 5
97.065 1.0306 10
98.073 2.0226 20
99.044 0.5617 6
100.051 0.2431 2
101.06 8.9984 90
101.139 0.1127 1
102.064 0.4892 5
103.056 0.1888 2
105.07 1.8968 19
114.068 0.9166 9
115.074 0.227 2
116.083 0.7709 8
123.081 2.812 28
124.084 0.3148 3
141.092 10.5324 105
141.182 0.1547 2
142.095 1.0221 10
154.099 0.663 7
//