MassBank Record: MSBNK-MSSJ-MSJ02069
ACCESSION: MSBNK-MSSJ-MSJ02069
RECORD_TITLE: (2S,5S)-2-((S)-2-Acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2022.01.11
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Takahashi K, Satoh D, Hayashi M, Takahashi K, Yamaguchi K, Nakamura T, and Koshino H, J. Org, Chem., 2016, 81, 11222-11234; DOI:10.1021/acs.joc.6b02187.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 60 and 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 256.1311.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: (2S,5S)-2-((S)-2-Acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C13H20O5
CH$EXACT_MASS: 256.13107
CH$SMILES: O=C(C)OC[C@@H]1CC[C@@H](C[C@@H](C=C)OC(C)=O)O1
CH$IUPAC: InChI=1S/C13H20O5/c1-4-11(17-10(3)15)7-12-5-6-13(18-12)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12+,13+/m1/s1
CH$LINK: INCHIKEY
BHJOFACGIMYBAP-AGIUHOORSA-N
AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min.
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA), 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$CHROMATOGRAPHY: RETENTION_TIME 9.04 min.
PK$SPLASH: splash10-000t-1920000000-0770f3e7df8de42f6674
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.019 32.2056 322
60.021 1.7236 17
61.029 1.8504 18
73.03 4.3178 43
99.044 3.7175 37
136.088 12.0752 121
137.093 2.1308 21
143.069 9.0687 91
156.078 1.6149 16
178.096 8.5304 85
183.101 100 999
184.105 10.7779 108
185.106 1.2466 12
196.107 97.7593 977
197.111 17.632 176
198.115 1.9603 20
213.108 6.2302 62
214.116 11.6163 116
215.12 1.6314 16
238.117 6.2101 62
255.122 3.241 32
256.131 28.5202 285
257.137 17.3263 173
258.14 2.4591 25
//
system version 2.2.7-hotfix1