ACCESSION: MSBNK-MSSJ-MSJ02045
RECORD_TITLE: (2R,3R)-(+)-2,3-epoxyoctyl 3,5-dinitrobenzoate; 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, and Amaike M, Tetrahedron: Asymmetry, 26 (2015) 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 195.0042.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (2R,3R)-(+)-2,3-epoxyoctyl 3,5-dinitrobenzoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₁₈N₂O₇
CH$EXACT_MASS: 388.11140
CH$SMILES: O=C(OC[C@H]1O[C@@H]1CCCCC)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C15H18N2O7/c1-2-3-4-5-13-14(24-13)9-23-15(18)10-6-11(16(19)20)8-12(7-10)17(21)22/h6-8,13-14H,2-5,9H2,1H3/t13-,14-/m1/s1
CH$LINK: INCHIKEY GKFASSNHRFLMQB-ZIAGYGMSSA-N

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 11.7 min.

PK$SPLASH: splash10-0002-9800000000-71dccaa859ec84676cd0
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  26.016 0.2646 3
  27.024 6.4219 64
  28.006 0.518 5
  28.032 1.2323 12
  29.003 1.7328 17
  29.04 11.9097 119
  29.078 0.1558 2
  29.999 1.791 18
  30.043 0.3075 3
  31.019 1.1234 11
  31.99 0.2373 2
  38.016 0.1955 2
  39.024 3.8268 38
  40.031 0.6553 7
  41.04 19.3921 194
  41.091 0.2493 2
  41.131 0.1528 2
  42.011 0.4319 4
  42.047 3.8233 38
  43.019 1.8664 19
  43.055 7.7445 77
  44.027 1.1352 11
  44.058 0.2893 3
  45.034 0.9054 9
  45.994 0.2638 3
  50.016 0.325 3
  51.024 0.3418 3
  53.04 1.2904 13
  54.047 0.8716 9
  55.019 1.8733 19
  55.055 16.5474 165
  55.117 0.23 2
  56.063 4.6277 46
  57.034 5.8232 58
  57.071 1.7787 18
  58.04 0.2644 3
  62.016 0.4923 5
  63.024 1.5661 16
  64.03 0.255 3
  65.04 0.3612 4
  66.047 0.1652 2
  67.055 1.5023 15
  68.062 0.5132 5
  69.034 0.3365 3
  69.071 1.5403 15
  70.042 1.1977 12
  70.076 0.2166 2
  71.014 0.2633 3
  71.05 0.488 5
  71.086 0.4215 4
  73.048 0.2491 2
  74.016 2.7975 28
  75.024 16.5002 165
  75.083 0.2081 2
  75.149 0.1314 1
  76.028 1.3433 13
  77.039 0.3134 3
  78.046 0.1751 2
  79.019 0.1729 2
  79.055 0.6022 6
  81.071 0.5829 6
  82.079 0.6628 7
  83.05 0.9025 9
  83.086 16.1631 161
  83.159 0.2314 2
  84.09 1.0639 11
  89.032 0.1952 2
  91.019 0.6475 6
  92.024 0.2027 2
  95.086 0.4655 5
  97.066 0.4432 4
  99.081 0.8971 9
  102.012 0.2282 2
  103.019 3.6429 36
  104.024 0.5306 5
  107.015 0.1799 2
  107.087 0.1708 2
  113.096 0.1703 2
  119.013 0.3469 3
  120.011 0.7116 7
  121.016 0.2821 3
  137.015 0.1587 2
  147.045 0.1713 2
  148.003 0.4258 4
  149.012 12.964 130
  150.015 1.1127 11
  151.017 0.1448 1
  165.029 1.114 11
  166.015 0.2995 3
  179.009 3.9496 39
  179.081 0.1225 1
  180.014 0.4411 4
  193.039 0.2247 2
  195.004 100 999
  195.504 0.2059 2
  195.693 0.2933 3
  196.007 8.4218 84
  196.69 0.1582 2
  197.009 1.2194 12
  197.099 0.1016 1
  197.2 0.1526 2
  197.269 0.13 1
  197.727 0.1472 1
  197.777 0.1081 1
  207.034 0.2544 3
  238.022 0.8392 8
  239.029 0.8285 8
  267.024 0.214 2
  295.097 0.1665 2
//