ACCESSION: MSBNK-MSSJ-MSJ02035
RECORD_TITLE: (+/-)-trans-2,3-Epoxy-1-octanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.02.22
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):861-967. 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$NAME: (+/-)-trans-2,3-Epoxy-1-octanol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: OCC1OC1CCCCC
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-7-8(6-9)10-7/h7-9H,2-6H2,1H3
CH$LINK: CAS 101758-85-4
CH$LINK: CHEMSPIDER 9655331
CH$LINK: INCHIKEY PFEZFCUFFWFUKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11480511

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 6.36 min.

PK$SPLASH: splash10-0a7l-9000000000-9f0d03848e4af55e65a3
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  26.016 2.0646 21
  27.024 35.9817 359
  27.044 0.2795 3
  27.064 0.3559 4
  27.995 0.4984 5
  28.031 5.9196 59
  29.003 10.3541 103
  29.039 34.1095 341
  29.082 0.4072 4
  30.01 0.5038 5
  30.043 0.8038 8
  31.019 28.2944 283
  31.063 0.2942 3
  31.099 0.1459 1
  32.026 1.2265 12
  38.016 0.6165 6
  39.024 23.202 232
  39.074 0.2675 3
  40.031 3.1472 31
  41.039 65.2539 652
  41.091 0.6054 6
  41.328 0.1937 2
  41.356 0.174 2
  41.575 0.1252 1
  42.011 2.6503 26
  42.047 13.5469 135
  42.097 0.2325 2
  43.019 27.5274 275
  43.055 26.6564 266
  43.316 0.1488 1
  43.347 0.1366 1
  44.026 21.1897 212
  44.058 0.9451 9
  44.12 0.163 2
  45.034 14.102 141
  45.087 0.2023 2
  46.038 0.3157 3
  50.016 0.4386 4
  51.024 1.23 12
  52.031 0.5778 6
  53.039 4.6154 46
  54.047 2.2034 22
  55.019 3.5904 36
  55.055 100 999
  55.116 0.9801 10
  55.421 0.2582 3
  55.67 0.1905 2
  55.955 0.1295 1
  56.026 0.613 6
  56.062 16.894 169
  56.121 0.2152 2
  56.169 0.1477 1
  57.034 25.7407 257
  57.07 7.1005 71
  58.04 1.5459 15
  59.05 2.9606 30
  60.021 1.8035 18
  61.029 5.0376 50
  65.039 0.6666 7
  67.055 4.2053 42
  68.062 0.8462 8
  69.034 2.0997 21
  69.07 5.1471 51
  70.042 1.0643 11
  70.076 0.4872 5
  71.013 1.0057 10
  71.05 2.7161 27
  71.086 1.2701 13
  72.056 0.4156 4
  73.029 0.6799 7
  73.065 0.3658 4
  77.039 0.421 4
  79.055 0.6732 7
  81.071 1.3303 13
  82.078 1.3307 13
  83.05 1.58 16
  83.086 62.9998 629
  83.157 0.6629 7
  83.534 0.203 2
  83.823 0.1413 1
  83.861 0.1397 1
  84.09 4.0586 41
  84.174 0.1591 2
  85.066 0.2489 2
  93.071 0.3064 3
  95.086 1.3222 13
  99.081 0.7394 7
  101.06 1.4586 15
  101.097 3.1965 32
  102.1 0.2375 2
  113.097 0.3192 3
//