ACCESSION: MSBNK-MSSJ-MSJ02043
RECORD_TITLE: (2S,3S)-(-)-2,3-Epoxy-1-octanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.02.21
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, Osada K, Amaike M. Tetrahedron: Asymmetry. 2015 August 31;26(15-16):861-867. doi:10.1016/j.tetasy.2015.06.011
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion-source and GC-transfer line were 200 and 200 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 83.08608.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (2S,3S)-(-)-2,3-Epoxy-1-octanol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: OC[C@@H]1O[C@H]1CCCCC
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-7-8(6-9)10-7/h7-9H,2-6H2,1H3/t7-,8-/m0/s1
CH$LINK: CHEMSPIDER 9063297
CH$LINK: INCHIKEY PFEZFCUFFWFUKS-YUMQZZPRSA-N
CH$LINK: PUBCHEM CID:10888033

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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$CHROMATOGRAPHY: INJECTION_TEMPERATURE 190 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.35 min.

PK$SPLASH: splash10-0a7l-9000000000-5d9d02d2ab6c302ef046
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  26.016 2.0693 21
  27.024 37.1816 371
  27.066 0.3909 4
  27.28 0.1268 1
  27.996 0.5235 5
  28.031 6.0364 60
  28.055 0.1078 1
  28.076 0.0976 1
  29.003 10.8321 108
  29.04 35.195 352
  29.083 0.4169 4
  29.285 0.1216 1
  29.481 0.0899 1
  30.011 0.5326 5
  30.043 0.8015 8
  31.019 29.1643 291
  31.063 0.3156 3
  31.268 0.1021 1
  31.99 0.2116 2
  32.026 1.2495 12
  38.016 0.6775 7
  39.024 23.8901 239
  39.075 0.2723 3
  39.309 0.1013 1
  40.031 3.2458 32
  41.04 65.8403 658
  41.091 0.6379 6
  41.269 0.1665 2
  41.323 0.2187 2
  41.566 0.1225 1
  41.794 0.1117 1
  42.011 2.7531 28
  42.047 13.5122 135
  42.136 0.1115 1
  42.313 0.0923 1
  43.019 27.4367 274
  43.055 27.0486 270
  43.289 0.1317 1
  43.344 0.1658 2
  43.57 0.1056 1
  44.026 20.6991 207
  44.059 1.0024 10
  45.034 14.1767 142
  45.086 0.2027 2
  46.038 0.3335 3
  50.016 0.4331 4
  51.024 1.2689 13
  52.032 0.5755 6
  53.039 4.7779 48
  54.047 2.2376 22
  55.019 3.6233 36
  55.055 100 999
  55.115 0.9976 10
  55.321 0.2486 2
  55.421 0.3073 3
  55.668 0.1819 2
  55.959 0.1459 1
  56.026 0.6139 6
  56.062 16.4676 165
  56.124 0.2083 2
  56.214 0.1319 1
  57.034 25.456 254
  57.07 6.9468 69
  57.363 0.1015 1
  57.414 0.0884 1
  58.04 1.5782 16
  58.074 0.2613 3
  59.05 2.8933 29
  60.021 1.8428 18
  61.029 5.0931 51
  63.024 0.1695 2
  65.04 0.687 7
  66.047 0.2732 3
  67.055 4.2288 42
  68.062 0.8541 9
  69.034 2.1739 22
  69.071 5.0353 50
  70.042 1.0576 11
  70.076 0.5017 5
  71.014 1.0407 10
  71.05 2.6323 26
  71.086 1.262 13
  72.057 0.4165 4
  73.029 0.6208 6
  73.065 0.3331 3
  77.039 0.423 4
  79.055 0.7081 7
  81.071 1.3438 13
  82.078 1.3224 13
  83.05 1.5871 16
  83.086 62.7528 627
  83.157 0.6597 7
  83.491 0.1693 2
  83.537 0.1721 2
  83.852 0.1251 1
  84.056 0.206 2
  84.09 3.8262 38
  84.221 0.1096 1
  85.065 0.2542 3
  85.096 0.1639 2
  88.052 0.231 2
  91.055 0.1861 2
  93.071 0.3121 3
  95.086 1.3135 13
  97.066 0.1919 2
  99.081 0.7183 7
  101.06 1.4003 14
  101.097 3.0324 30
  102.1 0.1942 2
  113.097 0.2904 3
//