ACCESSION: MSBNK-MSSJ-MSJ02039
RECORD_TITLE: (2S,3R)-(+)-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$NAME: (2S,3R)-(+)-Methyl syn-2,3-dihydroxyoctanoate
CH$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+/m1/s1
CH$LINK: CHEMSPIDER 110567630
CH$LINK: INCHIKEY FLIBQUYKZOKSLL-SFYZADRCSA-N
CH$LINK: PUBCHEM CID:129322515

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 7.54 min.

PK$SPLASH: splash10-0006-9000000000-ae68cfa2288d701e0454
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  26.016 0.2749 3
  27.024 6.7346 67
  28.006 0.4094 4
  28.032 1.3257 13
  29.003 6.3579 64
  29.04 10.6917 107
  29.115 0.1064 1
  29.268 0.07 1
  30.011 1.0837 11
  30.044 0.3153 3
  31.019 5.0821 51
  31.059 0.0904 1
  31.99 0.1718 2
  32.027 0.3051 3
  33.035 10.0696 101
  33.083 0.1198 1
  39.024 3.9758 40
  40.031 0.5559 6
  41.04 14.0457 140
  41.091 0.1637 2
  41.126 0.1025 1
  42.011 1.9623 20
  42.046 1.1735 12
  43.019 3.9769 40
  43.055 6.5223 65
  43.091 0.1088 1
  44.027 2.3736 24
  44.059 0.2468 2
  44.998 0.4425 4
  45.034 2.4208 24
  47.014 0.5098 5
  51.024 0.1961 2
  53.04 1.0109 10
  54.047 0.2584 3
  55.019 1.2976 13
  55.055 14.5712 146
  55.117 0.1694 2
  56.026 0.4839 5
  56.061 1.2335 12
  57.034 4.0527 40
  57.071 1.5047 15
  58.006 2.7391 27
  58.041 0.3418 3
  58.074 0.1035 1
  59.014 3.5071 35
  59.05 0.4605 5
  60.022 3.9273 39
  61.029 0.8042 8
  62.037 0.7656 8
  63.045 0.9249 9
  65.039 0.1834 2
  67.055 0.7998 8
  68.062 0.213 2
  68.999 0.2148 2
  69.034 0.3335 3
  69.071 1.7927 18
  70.075 0.1731 2
  71.014 0.4379 4
  71.05 0.4353 4
  71.086 0.3187 3
  73.029 1.1952 12
  73.064 0.1042 1
  74.037 0.2738 3
  75.009 3.2632 33
  77.04 0.14 1
  79.055 0.2148 2
  81.071 0.3076 3
  83.051 0.3527 4
  83.086 5.9297 59
  83.162 0.0838 1
  84.089 0.4265 4
  87.046 0.2663 3
  89.025 0.2876 3
  90.032 100 999
  90.109 0.989 10
  90.372 0.2273 2
  90.5 0.3124 3
  90.816 0.1952 2
  91.036 4.0576 41
  91.111 0.1727 2
  91.542 0.1143 1
  91.86 0.0899 1
  92.037 0.6246 6
  92.208 0.0763 1
  93.071 0.2937 3
  95.086 1.9305 19
  96.089 0.1856 2
  97.065 0.1557 2
  99.044 0.1619 2
  101.022 0.1128 1
  101.061 0.1439 1
  101.097 1.6179 16
  102.1 0.1237 1
  103.039 0.1301 1
  111.043 0.1152 1
  113.097 0.2771 3
  116.05 0.1632 2
  119.035 1.6532 17
  131.107 1.9272 19
  132.112 0.1786 2
  146.038 0.1176 1
//