ACCESSION: MSBNK-MSSJ-MSJ02387
RECORD_TITLE: (3aR,6R,6aR)-3a-hydroxy-3,3,6-trimethyltetrahydro-1H-cyclopenta[c]furan-1,4(3H)-dione; GC-FI-TOF; MS; POSITIVE; 10 kV
DATE: 2022.08.16
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K., Tetrahedron. 2019 Jun 21;75(25):3387-98. doi: 10.1016/j.tet.2019.04.055.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data is KM181202_fi_i1.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 60 C and 200 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 ppm. The m/z value was adjusted with 198.08921.

CH$NAME: (3aR,6R,6aR)-3a-hydroxy-3,3,6-trimethyltetrahydro-1H-cyclopenta[c]furan-1,4(3H)-dione
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₁₄O₄
CH$EXACT_MASS: 198.089209
CH$SMILES: CC1(C)OC(=O)[C@@H]2[C@H](C)CC(=O)[C@@]21O
CH$IUPAC: InChI=1S/C10H14O4/c1-5-4-6(11)10(13)7(5)8(12)14-9(10,2)3/h5,7,13H,4H2,1-3H3/t5-,7+,10-/m1/s1
CH$LINK: INCHIKEY IOLFLXWJXRIDHK-NJUACVTBSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$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, 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 8.00 min

PK$SPLASH: splash10-0002-0900000000-316fdba0f4f6a940703c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  112.047 2.3507 23
  140.045 4.5311 45
  170.094 32.789 328
  171.097 3.2374 32
  197.081 6.0106 60
  198.089 100 999
  199.095 20.9356 209
  200.098 2.5377 25
//