MassBank Record: MSBNK-MSSJ-MSJ02089
ACCESSION: MSBNK-MSSJ-MSJ02089
RECORD_TITLE: rac-(S)-1-((2R,5R)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol; GC-FI-TOF; MS; POSITIVE; FI; 10 kV
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-2705A-1_fi.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 ppm. Postrun m/z adjustment with known mass was 173.11777.
CH$NAME: rac-(S)-1-((2R,5R)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol
CH$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$LINK: INCHIKEY
AIGFNCGWXQJZIU-IWSPIJDZSA-N
CH$LINK: PUBCHEM
CID:132534596
AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 7.88 min.
PK$SPLASH: splash10-006x-0900000000-0d0eb93c37cf1375dc5d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
31.019 8.1109 81
56.026 3.1526 31
57.035 4.3215 43
69.053 1.3597 14
71.05 1.9848 20
78.058 6.5721 66
87.045 0.8411 8
101.061 11.6427 116
114.068 0.8513 9
116.085 3.701 37
123.08 2.577 26
141.092 100 999
142.096 9.4772 95
143.097 0.8879 9
154.099 17.5269 175
155.104 2.9984 30
171.103 3.4843 35
172.111 13.4693 135
173.118 69.429 694
174.121 7.9469 79
345.225 2.194 22
//
system version 2.2.8-SNAPSHOT