ACCESSION: MSBNK-MSSJ-MSJ02047
RECORD_TITLE: (2S,3S)-(-)-2,3-Epoxyoctyl 3,5-dinitrobenzoate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.02.23
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$NAME: (2S,3S)-(-)-2,3-Epoxyoctyl 3,5-dinitrobenzoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₁₈N₂O₇
CH$EXACT_MASS: 388.1114
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-/m0/s1
CH$LINK: INCHIKEY GKFASSNHRFLMQB-KBPBESRZSA-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$SPLASH: splash10-0002-9800000000-990c9b61ba80b302d5e5
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  26.016 0.2364 2
  27.024 6.2512 62
  28.006 0.4763 5
  28.032 1.2385 12
  29.003 1.6067 16
  29.04 11.661 116
  29.06 0.1665 2
  29.999 1.7582 18
  30.042 0.2264 2
  31.019 1.1027 11
  38.016 0.1996 2
  39.024 3.8232 38
  40.031 0.6791 7
  41.04 19.0927 191
  41.093 0.229 2
  42.011 0.3913 4
  42.047 3.8306 38
  43.019 1.8355 18
  43.055 7.6438 76
  43.113 0.1488 1
  44.026 1.0902 11
  44.059 0.2404 2
  45.035 0.889 9
  45.994 0.2245 2
  50.016 0.3672 4
  51.025 0.2825 3
  52.029 0.1334 1
  53.04 1.2369 12
  54.047 0.8104 8
  55.019 1.8262 18
  55.055 16.3343 163
  55.083 0.2189 2
  56.025 0.1951 2
  56.063 4.5555 46
  57.034 5.74 57
  57.071 1.7749 18
  58.039 0.2915 3
  59.05 0.1824 2
  62.016 0.5017 5
  63.024 1.5993 16
  64.031 0.2642 3
  65.04 0.3368 3
  66.047 0.1488 1
  67.055 1.4929 15
  68.062 0.5451 5
  69.034 0.4024 4
  69.071 1.4881 15
  70.042 1.1641 12
  70.076 0.1665 2
  71.014 0.3045 3
  71.049 0.4975 5
  71.086 0.3971 4
  73.048 0.1938 2
  74.016 2.7412 27
  75.024 16.3947 164
  75.092 0.2232 2
  76.028 1.2628 13
  77.037 0.3129 3
  79.055 0.5578 6
  81.071 0.5234 5
  82.079 0.677 7
  83.05 0.9322 9
  83.086 16.0428 160
  83.16 0.2327 2
  83.22 0.1258 1
  84.057 0.1898 2
  84.09 1.033 10
  89.034 0.1697 2
  91.019 0.5819 6
  92.022 0.1663 2
  93.071 0.2502 2
  95.086 0.4119 4
  97.065 0.4204 4
  98.072 0.1522 2
  99.081 0.8739 9
  102.01 0.2346 2
  103.019 3.6405 36
  104.024 0.5014 5
  111.081 0.1964 2
  119.013 0.3489 3
  120.011 0.6854 7
  121.018 0.2955 3
  125.098 0.1684 2
  133.015 0.1337 1
  137.014 0.1575 2
  148.004 0.3995 4
  149.012 12.9848 130
  149.181 0.1117 1
  150.016 1.1384 11
  151.016 0.1461 1
  165.029 1.0487 10
  166.013 0.2716 3
  179.009 3.819 38
  180.013 0.4374 4
  181.017 0.1075 1
  193.035 0.206 2
  195.004 100 999
  195.616 0.2785 3
  195.698 0.2907 3
  196.007 8.5405 85
  196.687 0.1972 2
  197.009 1.2435 12
  197.214 0.1599 2
  197.685 0.1112 1
  207.033 0.2041 2
  238.023 0.808 8
  239.03 0.8644 9
  267.022 0.2012 2
  295.092 0.1893 2
//