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MassBank Record: MSBNK-MSSJ-MSJ02068

(2S,5S)-2-((S)-2-Acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran; GC-EI-TOF; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ02068
RECORD_TITLE: (2S,5S)-2-((S)-2-Acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran; GC-EI-TOF; MS; positive; EI; 70 V
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 (refTOF) mass spectrometer. Temperatures of the ion-source and GC-transfer line were 250 and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 183.10212.
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-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$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$SPLASH: splash10-0006-9100000000-0fa4fb1f8ff952e128e4
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  27.023 2.3122 23
  28.006 1.2476 12
  28.031 0.9483 9
  29.003 0.9984 10
  29.039 2.2162 22
  31.018 0.6895 7
  31.99 0.6933 7
  39.023 2.9888 30
  40.03 0.4246 4
  41.039 5.6587 57
  42.011 1.4986 15
  42.046 0.9391 9
  43.018 100 999
  43.055 1.3604 14
  43.342 0.2758 3
  43.565 0.1764 2
  43.786 0.1243 1
  43.822 0.1266 1
  44.023 2.3195 23
  44.059 0.1393 1
  45.032 0.3871 4
  52.031 0.323 3
  53.039 2.3547 24
  54.047 5.8197 58
  55.018 5.4356 54
  55.055 8.4337 84
  55.116 0.1203 1
  56.025 1.057 11
  56.061 0.7442 7
  57.034 3.7487 37
  57.07 0.212 2
  58.041 0.7825 8
  61.029 2.2446 22
  65.039 0.729 7
  66.047 1.1106 11
  67.054 5.6938 57
  68.026 0.7621 8
  68.061 0.6184 6
  69.034 8.673 87
  69.069 0.3397 3
  70.041 1.3674 14
  71.049 1.392 14
  72.057 1.011 10
  73.029 0.7054 7
  74.037 0.5618 6
  77.039 1.7632 18
  78.046 0.899 9
  79.054 35.2731 352
  80.061 5.336 53
  80.135 0.1184 1
  81.034 4.1792 42
  81.07 3.4932 35
  82.041 3.8176 38
  83.049 13.6513 136
  84.055 1.2098 12
  85.029 0.2849 3
  85.064 0.327 3
  86.037 0.6098 6
  87.044 2.4075 24
  91.055 1.0168 10
  92.062 0.5546 6
  93.07 3.3619 34
  94.042 0.4985 5
  94.077 1.314 13
  95.049 1.8143 18
  95.086 14.3021 143
  96.057 4.1734 42
  97.064 1.1227 11
  98.072 0.6036 6
  99.044 2.7609 28
  100.052 0.6401 6
  101.06 1.7095 17
  103.042 0.3178 3
  105.07 3.3407 33
  106.074 0.2959 3
  107.049 0.4483 4
  107.085 0.2438 2
  108.057 0.4578 5
  109.064 0.2722 3
  110.073 0.2879 3
  112.088 0.2257 2
  114.068 0.4704 5
  117.069 0.3227 3
  118.078 0.6781 7
  121.065 0.6384 6
  123.08 5.4503 54
  124.084 0.5052 5
  129.055 0.2357 2
  135.08 0.3145 3
  136.088 3.2226 32
  137.094 0.8415 8
  140.083 0.4127 4
  141.091 0.2041 2
  143.071 9.7855 98
  143.158 0.1373 1
  144.074 0.7184 7
  153.091 0.3728 4
  154.098 0.3055 3
  156.079 0.4899 5
  183.102 6.5729 66
  184.105 0.6906 7
  185.088 0.1561 2
  196.109 2.2986 23
  197.116 0.5766 6
  213.112 0.1874 2
//

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