ACCESSION: MSBNK-MSSJ-MSJ02382
RECORD_TITLE: (3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethylhexahydro-1H-cyclopenta[c]furan-1-one; GC-EI-TOF; MS; POSITIVE; 70 V
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 KM181201_ei_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 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 130.06299.

CH$NAME: (3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethylhexahydro-1H-cyclopenta[c]furan-1-one
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₁₆O₄
CH$EXACT_MASS: 200.104859
CH$SMILES: CC1(C)OC(=O)[C@@H]2[C@H](C)C[C@@H](O)[C@@]21O
CH$IUPAC: InChI=1S/C10H16O4/c1-5-4-6(11)10(13)7(5)8(12)14-9(10,2)3/h5-7,11,13H,4H2,1-3H3/t5-,6-,7+,10-/m1/s1
CH$LINK: INCHIKEY WVTBLUCDGKYJHI-QGOVLLJGSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$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, 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 9.05 min

PK$SPLASH: splash10-01pn-9200000000-5029652f52a91f48d760
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  26.016 1.2358 12
  27.023 16.6917 167
  27.066 0.1841 2
  28.006 0.4285 4
  28.031 1.6892 17
  29.003 6.8057 68
  29.039 10.8715 109
  29.084 0.1545 2
  30.01 0.7658 8
  30.043 0.2652 3
  31.018 7.1264 71
  38.016 0.7898 8
  39.024 26.6651 266
  39.308 0.1168 1
  40.031 4.8337 48
  41.003 0.3474 3
  41.039 49.4771 494
  41.325 0.1426 1
  42.011 3.689 37
  42.046 9.2584 92
  43.018 66.1959 661
  43.055 8.329 83
  43.147 0.1694 2
  43.341 0.1991 2
  43.563 0.1321 1
  44.026 11.203 112
  44.058 0.3994 4
  44.998 0.6992 7
  45.034 3.3334 33
  47.014 0.3964 4
  50.016 0.6374 6
  51.024 3.1488 31
  52.031 1.8457 18
  53.003 1.5579 16
  53.039 16.6796 167
  54.011 1.2174 12
  54.046 2.7796 28
  55.018 8.3304 83
  55.055 9.848 98
  56.025 1.2858 13
  56.062 1.5552 16
  57.034 9.703 97
  57.07 5.6547 56
  58.005 2.35 23
  58.041 2.5549 26
  58.073 0.2947 3
  59.05 16.3214 163
  60.021 0.9633 10
  60.053 0.5397 5
  63.024 0.5069 5
  65.039 3.9581 40
  66.047 1.7694 18
  67.019 0.6767 7
  67.055 13.739 137
  68.026 2.3311 23
  68.062 10.9908 110
  68.129 0.1493 1
  68.998 3.1492 31
  69.034 25.5508 255
  69.069 2.5518 25
  70.004 0.4642 5
  70.041 32.1554 321
  71.013 2.0704 21
  71.049 22.2893 223
  72.021 3.3543 34
  72.056 2.3501 23
  73.029 1.0921 11
  77.039 4.3681 44
  78.046 0.8366 8
  79.055 3.6529 36
  80.026 0.5163 5
  80.061 0.524 5
  81.034 55.8188 558
  81.208 0.1405 1
  81.435 0.1526 2
  81.478 0.1692 2
  81.809 0.1212 1
  82.038 3.6312 36
  82.077 0.6749 7
  83.05 10.8763 109
  84.021 0.5141 5
  84.057 2.9365 29
  85.029 0.6789 7
  85.065 1.5069 15
  86.037 0.4919 5
  86.073 0.9927 10
  87.008 10.0837 101
  87.044 4.5105 45
  88.011 0.3443 3
  88.049 0.2987 3
  91.055 1.7498 17
  93.071 1.1685 12
  94.042 0.5817 6
  94.077 0.3073 3
  95.05 11.6366 116
  95.086 1.5286 15
  95.185 0.2722 3
  96.057 52.5492 525
  96.499 0.1289 1
  96.542 0.1504 2
  97.029 6.1049 61
  97.064 10.7075 107
  98.035 0.7942 8
  98.068 0.7095 7
  99.044 68.7397 687
  99.237 0.1601 2
  99.534 0.2091 2
  99.873 0.1307 1
  100.017 1.0932 11
  100.048 3.7368 37
  101.059 2.1029 21
  102.067 0.3941 4
  105.07 0.3968 4
  107.05 0.2921 3
  107.086 0.2505 3
  109.066 0.5853 6
  109.102 0.2717 3
  110.073 0.3882 4
  111.045 8.394 84
  111.081 1.3345 13
  111.179 0.1594 2
  112.052 11.3667 114
  112.089 2.0787 21
  113.024 0.6959 7
  113.059 3.5282 35
  114.068 100 999
  114.593 0.2758 3
  115.04 2.4283 24
  115.071 6.3609 64
  115.349 0.1475 1
  115.413 0.1211 1
  116.073 0.5947 6
  121.066 0.4416 4
  123.045 0.4618 5
  123.081 1.0248 10
  124.052 0.2448 2
  125.06 0.5281 5
  129.055 5.8923 59
  130.063 31.5402 315
  131.066 2.0699 21
  137.061 1.4037 14
  138.068 1.4491 14
  138.105 0.7515 8
  139.076 1.7625 18
  140.048 0.1989 2
  140.08 0.2274 2
  141.056 2.4821 25
  149.06 0.5828 6
  154.1 0.342 3
  155.071 0.7942 8
  156.078 0.7241 7
  164.085 0.3989 4
  167.071 1.9455 19
  172.111 3.7923 38
  173.114 0.3363 3
  182.095 0.8472 8
  185.082 1.9976 20
  186.085 0.225 2
//