ACCESSION: MSBNK-MSSJ-MSJ02037
RECORD_TITLE: (2R,3S)-(-)-Methyl syn-2,3-dihydroxyoctanoate; 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):861-867. 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 131.1072;.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (2R,3S)-(-)-Methyl syn-2,3-dihydroxyoctanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₉H₁₈O₄
CH$EXACT_MASS: 190.12051
CH$SMILES: O[C@@H](CCCCC)[C@@H](O)C(=O)OC
CH$IUPAC: InChI=1S/C9H18O4/c1-3-4-5-6-7(10)8(11)9(12)13-2/h7-8,10-11H,3-6H2,1-2H3/t7-,8+/m0/s1
CH$LINK: CHEMSPIDER 57585176
CH$LINK: INCHIKEY FLIBQUYKZOKSLL-JGVFFNPUSA-N
CH$LINK: PUBCHEM CID:129322496

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 7.55 min.

PK$SPLASH: splash10-0006-9000000000-b77d9111588a5136aeef
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  26.016 0.2478 2
  27.024 6.6281 66
  27.995 0.284 3
  28.031 1.3256 13
  29.003 6.2332 62
  29.04 10.2428 102
  29.084 0.1504 2
  30.011 1.0409 10
  30.044 0.3034 3
  31.019 4.9589 50
  32.026 0.2683 3
  33.034 10.0046 100
  33.081 0.1332 1
  39.024 3.8993 39
  40.031 0.568 6
  41.04 13.9137 139
  41.09 0.1647 2
  42.011 1.9795 20
  42.046 1.1315 11
  43.019 3.9687 40
  43.055 6.2958 63
  44.027 2.4106 24
  44.059 0.2397 2
  44.998 0.4378 4
  45.034 2.4201 24
  47.014 0.5122 5
  51.024 0.1838 2
  53.04 0.9561 10
  54.047 0.2477 2
  55.019 1.2578 13
  55.055 14.4418 144
  55.116 0.1661 2
  56.026 0.4609 5
  56.061 1.2188 12
  57.034 4.0453 40
  57.071 1.4332 14
  58.006 2.7316 27
  58.04 0.3252 3
  59.014 3.5022 35
  59.05 0.4219 4
  60.021 3.8382 38
  61.029 0.8095 8
  62.037 0.7776 8
  63.045 0.9253 9
  65.039 0.1808 2
  67.055 0.7643 8
  68.062 0.1873 2
  69.034 0.3126 3
  69.071 1.8034 18
  71.013 0.4234 4
  71.05 0.4367 4
  71.086 0.2864 3
  73.029 1.1718 12
  74.037 0.2599 3
  75.008 3.1542 32
  79.055 0.228 2
  81.071 0.3032 3
  83.05 0.3305 3
  83.086 5.7897 58
  84.09 0.396 4
  87.045 0.265 3
  89.025 0.276 3
  90.032 100 999
  90.109 0.9398 9
  90.372 0.2268 2
  90.499 0.2852 3
  90.817 0.178 2
  91.036 4.0624 41
  91.546 0.1099 1
  92.037 0.6045 6
  93.07 0.2611 3
  95.086 1.88 19
  96.09 0.1736 2
  97.065 0.1459 1
  99.045 0.1683 2
  101.06 0.1533 2
  101.097 1.6417 16
  113.097 0.2549 3
  119.034 1.6645 17
  131.107 1.9313 19
  132.11 0.1698 2
  146.041 0.1299 1
//