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MassBank Record: MSBNK-MSSJ-MSJ02041

(2R,3R)-(+)-2,3-Epoxy-1-octanol; 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-MSJ02041
RECORD_TITLE: (2R,3R)-(+)-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$NAME: (2R,3R)-(+)-2,3-Epoxy-1-octanol
CH$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-/m1/s1
CH$LINK: CHEMSPIDER 9030884
CH$LINK: INCHIKEY PFEZFCUFFWFUKS-HTQZYQBOSA-N
CH$LINK: PUBCHEM CID:10855593

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 6.34 min.

PK$SPLASH: splash10-0a7l-9000000000-f75dca35833a3b07968b
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  26.016 2.0551 21
  27.024 37.271 372
  27.064 0.4005 4
  27.26 0.1305 1
  27.283 0.1457 1
  27.433 0.1039 1
  28.006 0.62 6
  28.031 5.9639 60
  29.003 10.8386 108
  29.04 35.4475 354
  29.083 0.4356 4
  29.287 0.1842 2
  29.452 0.1138 1
  29.491 0.1066 1
  30.01 0.5335 5
  30.044 0.78 8
  31.019 29.1869 292
  31.063 0.3637 4
  31.102 0.199 2
  31.99 0.2462 2
  32.026 1.254 13
  37.007 0.1228 1
  38.016 0.7078 7
  39.024 23.8142 238
  39.074 0.2902 3
  39.108 0.186 2
  39.321 0.1442 1
  40.031 3.2155 32
  41.039 65.508 654
  41.089 0.683 7
  41.166 0.2068 2
  41.356 0.2111 2
  41.558 0.1665 2
  42.011 2.7542 28
  42.047 13.4958 135
  42.138 0.1234 1
  42.567 0.1153 1
  43.019 27.6368 276
  43.055 27.1243 271
  43.29 0.129 1
  43.33 0.1659 2
  43.554 0.1237 1
  43.577 0.1324 1
  43.624 0.1342 1
  44.026 20.6632 206
  44.058 0.9809 10
  44.307 0.1386 1
  44.341 0.111 1
  45.034 14.1357 141
  45.088 0.2251 2
  45.125 0.1404 1
  46.038 0.3485 3
  47.013 0.178 2
  50.017 0.4343 4
  51.024 1.294 13
  52.031 0.5645 6
  53.039 4.7759 48
  54.047 2.2228 22
  55.019 3.6468 36
  55.055 100 999
  55.113 0.9874 10
  55.321 0.2288 2
  55.42 0.3327 3
  55.668 0.2015 2
  55.95 0.1454 1
  56.025 0.6607 7
  56.062 16.5074 165
  56.13 0.2369 2
  56.175 0.137 1
  57.034 25.4084 254
  57.07 6.924 69
  57.377 0.1367 1
  58.04 1.5752 16
  58.074 0.2939 3
  59.05 2.9185 29
  60.021 1.9162 19
  61.029 5.0254 50
  62.034 0.1448 1
  65.039 0.7034 7
  66.046 0.2514 3
  67.055 4.2119 42
  68.062 0.8482 8
  69.034 2.1128 21
  69.071 4.9548 49
  70.041 1.0863 11
  70.075 0.5599 6
  71.013 1.0376 10
  71.05 2.5719 26
  71.086 1.3374 13
  72.056 0.4247 4
  73.029 0.6352 6
  73.065 0.3674 4
  77.039 0.3947 4
  79.055 0.6938 7
  80.058 0.1801 2
  81.07 1.3824 14
  82.078 1.2872 13
  83.05 1.5501 15
  83.086 62.9441 629
  83.155 0.6734 7
  83.535 0.1956 2
  83.805 0.1318 1
  83.833 0.1411 1
  84.056 0.2359 2
  84.09 3.7602 38
  84.208 0.151 2
  85.065 0.266 3
  85.096 0.2021 2
  87.046 0.1736 2
  88.052 0.2672 3
  91.054 0.1891 2
  93.07 0.3283 3
  95.086 1.3235 13
  99.081 0.74 7
  100.087 0.1829 2
  101.06 1.419 14
  101.097 3.1033 31
  102.099 0.1935 2
  113.095 0.3373 3
//

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