ACCESSION: MSBNK-MSSJ-MSJ02092
RECORD_TITLE: (5S)-3-[6Beta-[(R)-2-oxo-7-hydroxy-7-[(2R)-5alpha-[(R)-1-hydroxytridecyl]tetrahydrofuran-2beta-yl]heptyl]tetrahydro-2H-pyran-2beta-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one; EI-TOF; MS; POSITIVE; EI; 70 V
DATE: 2022.12.14
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: S. Takahashi, D. Satoh, M. Hayashi, K. Takahashi, K. Yamaguchi, T. Nakamura, H. Koshino. Total Synthesis of the Proposed Structure for Aromin and Its Structural Revision. J. Org. Chem. 2016, 81, 22, 11222-11234. doi: 10.1021/acs.joc.6b02187
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was ST-2711A-1_ei.xlsx.
COMMENT: JMS-700V (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C. Resolving power (FWHM, nominal) was 3000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 100 ppm.

CH$NAME: (5S)-3-[6Beta-[(R)-2-oxo-7-hydroxy-7-[(2R)-5alpha-[(R)-1-hydroxytridecyl]tetrahydrofuran-2beta-yl]heptyl]tetrahydro-2H-pyran-2beta-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₃₅H₆₀O₇
CH$EXACT_MASS: 592.43391
CH$SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(=O)C[C@@H]2CCC[C@H](CC3=C[C@H](C)OC3=O)O2)O1
CH$IUPAC: InChI=1S/C35H60O7/c1-3-4-5-6-7-8-9-10-11-12-19-31(37)33-21-22-34(42-33)32(38)20-14-13-16-28(36)25-30-18-15-17-29(41-30)24-27-23-26(2)40-35(27)39/h23,26,29-34,37-38H,3-22,24-25H2,1-2H3/t26-,29+,30-,31+,32+,33+,34+/m0/s1
CH$LINK: INCHIKEY ZWYPFAOMSUWVRZ-DVDQRWFCSA-N
CH$LINK: PUBCHEM CID:25107526

AC$INSTRUMENT: JMS-700V (JEOL, Akishima, Japan) coupled to nan gas chromatograph.
AC$INSTRUMENT_TYPE: EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI

PK$SPLASH: splash10-0002-4729310000-285a8681ad7697b80628
PK$NUM_PEAK: 413
PK$PEAK: m/z int. rel.int.
  39.03 0.34 3
  41.04 1.7 17
  42.05 0.32 3
  43.03 2.43 24
  44.0 0.4 4
  45.02 0.31 3
  46.99 0.15 1
  53.04 0.27 3
  54.04 0.41 4
  55.05 3.11 31
  56.05 0.44 4
  57.06 2.65 26
  58.03 0.19 2
  59.02 0.6 6
  60.01 0.15 1
  61.0 0.26 3
  65.03 0.15 1
  66.04 0.26 3
  67.06 4.16 42
  68.06 0.73 7
  69.08 3.74 37
  70.06 0.52 5
  71.06 1.53 15
  72.04 0.43 4
  73.04 28.79 288
  74.04 2.4 24
  75.01 6.47 65
  76.01 0.45 4
  77.0 0.92 9
  78.03 0.14 1
  79.03 2.14 21
  80.04 0.7 7
  81.04 3.84 38
  82.05 0.9 9
  83.05 3.65 36
  84.04 0.8 8
  85.05 1.34 13
  86.04 0.14 1
  87.02 0.18 2
  89.03 0.29 3
  91.05 1.9 19
  92.06 0.3 3
  93.08 2.79 28
  94.06 0.83 8
  95.07 3.94 39
  96.08 0.83 8
  97.08 3.43 34
  98.07 0.54 5
  99.05 0.85 8
  100.06 0.14 1
  101.04 1.79 18
  102.04 0.22 2
  103.05 3.42 34
  104.05 0.4 4
  105.06 2.0 20
  106.06 0.4 4
  107.06 2.35 23
  108.06 0.47 5
  109.07 1.55 15
  110.05 0.61 6
  111.07 1.54 15
  112.05 0.67 7
  113.05 3.09 31
  114.05 0.4 4
  115.05 1.21 12
  116.06 1.18 12
  117.06 0.98 10
  118.06 0.2 2
  119.08 2.23 22
  120.09 0.48 5
  121.1 2.5 25
  122.1 0.56 6
  123.08 1.56 16
  124.09 0.45 4
  125.08 1.16 12
  126.07 0.19 2
  127.06 0.65 6
  128.07 0.29 3
  129.07 12.47 125
  130.08 3.02 30
  131.09 3.18 32
  132.08 0.53 5
  133.09 1.62 16
  134.09 0.45 4
  135.1 1.21 12
  136.07 0.37 4
  137.09 1.5 15
  138.09 0.41 4
  139.06 1.28 13
  140.07 0.22 2
  141.08 0.78 8
  142.08 4.06 41
  143.09 3.93 39
  144.08 0.91 9
  145.09 1.18 12
  146.09 0.27 3
  147.09 2.23 22
  148.09 0.6 6
  149.09 2.22 22
  150.09 0.55 5
  151.08 1.03 10
  152.11 0.23 2
  153.08 0.39 4
  154.08 0.28 3
  155.09 1.39 14
  156.09 0.78 8
  157.09 1.69 17
  158.09 0.45 4
  159.09 1.18 12
  160.1 0.24 2
  161.11 0.48 5
  162.11 0.18 2
  163.1 0.49 5
  164.11 0.21 2
  165.1 1.52 15
  166.1 0.38 4
  167.1 1.41 14
  168.09 0.49 5
  169.09 1.9 19
  170.09 0.6 6
  171.1 1.64 16
  172.09 0.57 6
  173.11 0.86 9
  174.1 0.31 3
  175.1 0.76 8
  176.09 0.57 6
  177.09 1.98 20
  178.1 0.33 3
  179.11 0.45 4
  180.1 0.29 3
  181.11 0.61 6
  182.11 0.31 3
  183.09 2.95 29
  184.09 1.94 19
  185.1 3.22 32
  186.11 0.65 6
  187.11 0.82 8
  188.12 0.2 2
  189.11 0.36 4
  190.1 0.25 2
  191.1 1.8 18
  192.11 0.69 7
  193.1 1.95 19
  194.09 4.59 46
  195.1 30.5 305
  196.11 3.83 38
  197.11 1.1 11
  198.11 0.48 5
  199.11 0.66 7
  200.12 0.19 2
  201.11 0.53 5
  202.11 0.13 1
  203.11 0.23 2
  205.13 0.18 2
  207.11 0.29 3
  208.12 0.36 4
  209.12 1.61 16
  210.12 0.54 5
  211.13 1.08 11
  212.12 0.6 6
  213.12 0.83 8
  214.12 0.28 3
  215.13 0.23 2
  217.12 0.27 3
  218.1 0.34 3
  219.11 2.3 23
  220.1 0.4 4
  221.12 0.56 6
  222.13 0.18 2
  223.13 0.31 3
  224.12 0.18 2
  225.13 0.37 4
  226.12 0.16 2
  227.15 0.37 4
  228.15 0.14 1
  229.15 0.21 2
  230.15 0.12 1
  231.14 0.16 2
  233.21 0.25 2
  234.15 0.19 2
  235.14 0.33 3
  236.18 0.22 2
  237.12 0.86 9
  238.14 0.34 3
  239.15 0.63 6
  240.14 0.26 3
  241.16 0.36 4
  242.17 0.11 1
  243.14 0.19 2
  245.12 0.17 2
  247.15 0.23 2
  248.17 0.11 1
  249.18 0.28 3
  250.21 0.59 6
  251.22 0.57 6
  252.14 0.5 5
  253.15 0.52 5
  254.17 0.17 2
  255.19 0.57 6
  256.2 0.23 2
  257.18 0.53 5
  258.19 0.17 2
  259.16 1.2 12
  260.17 0.3 3
  261.18 0.17 2
  263.21 0.52 5
  264.2 0.26 3
  265.14 0.85 8
  266.15 0.4 4
  267.14 1.15 11
  268.14 0.34 3
  269.19 0.63 6
  270.22 0.49 5
  271.25 12.03 120
  272.25 2.76 28
  273.23 0.79 8
  274.15 1.59 16
  275.16 0.5 5
  276.17 0.19 2
  277.18 0.98 10
  278.18 0.38 4
  279.19 0.24 2
  280.15 0.17 2
  281.17 1.5 15
  282.17 0.66 7
  283.18 0.51 5
  284.21 0.2 2
  285.21 0.43 4
  286.19 0.26 3
  287.16 1.66 17
  288.18 0.44 4
  289.18 0.2 2
  291.16 0.18 2
  293.17 0.18 2
  295.21 0.2 2
  297.25 2.17 22
  298.26 0.57 6
  299.24 0.33 3
  301.27 0.31 3
  302.23 0.14 1
  303.19 0.22 2
  304.17 1.14 11
  305.18 1.21 12
  306.19 0.36 4
  307.18 0.41 4
  308.2 0.12 1
  309.17 0.7 7
  310.23 0.55 5
  311.23 0.66 7
  312.24 0.22 2
  313.23 0.25 2
  315.2 0.23 2
  317.24 0.14 1
  319.27 0.31 3
  320.27 0.11 1
  321.15 0.24 2
  322.19 0.13 1
  323.19 1.32 13
  324.19 0.52 5
  325.18 6.12 61
  326.18 1.48 15
  327.2 0.65 6
  328.22 0.17 2
  329.24 0.3 3
  330.21 0.17 2
  331.19 0.2 2
  332.2 0.22 2
  333.2 0.34 3
  334.2 0.11 1
  335.21 0.17 2
  337.2 0.48 5
  338.2 0.23 2
  339.21 0.41 4
  340.21 0.22 2
  341.28 4.98 50
  342.28 1.38 14
  343.28 0.44 4
  344.25 0.13 1
  345.25 0.23 2
  346.24 0.13 1
  347.26 0.46 5
  348.25 0.24 2
  349.22 1.14 11
  350.2 1.39 14
  351.2 0.6 6
  352.21 0.43 4
  353.26 0.29 3
  354.26 0.16 2
  355.27 0.31 3
  356.21 0.49 5
  357.21 1.41 14
  358.2 0.92 9
  359.23 0.32 3
  361.18 0.18 2
  363.24 0.21 2
  365.24 0.33 3
  366.22 0.69 7
  367.23 0.32 3
  368.32 0.42 4
  369.33 0.23 2
  373.21 0.26 3
  374.22 0.49 5
  375.21 5.98 60
  376.21 1.8 18
  377.21 2.24 22
  378.21 0.8 8
  379.21 0.48 5
  380.26 0.22 2
  381.25 0.52 5
  382.24 0.17 2
  387.25 0.29 3
  391.26 0.12 1
  392.21 0.17 2
  393.22 0.85 8
  394.22 2.39 24
  395.22 100 999
  396.22 26.64 266
  397.23 12.68 127
  398.23 2.7 27
  399.24 0.68 7
  400.27 0.14 1
  405.27 0.19 2
  407.25 0.24 2
  408.27 0.12 1
  409.25 0.34 3
  410.27 0.15 1
  420.26 0.26 3
  421.27 0.52 5
  422.24 0.23 2
  423.24 0.14 1
  425.29 0.13 1
  427.31 0.12 1
  429.24 0.12 1
  430.25 0.17 2
  434.24 0.18 2
  435.29 0.14 1
  436.28 0.12 1
  437.28 0.24 2
  438.28 0.11 1
  439.34 0.12 1
  443.35 0.18 2
  445.32 0.21 2
  446.27 0.14 1
  447.26 1.93 19
  448.26 1.7 17
  449.27 0.77 8
  450.28 0.26 3
  451.24 0.16 2
  463.27 0.29 3
  464.26 0.37 4
  465.27 36.5 365
  466.27 12.07 121
  467.28 4.85 48
  468.27 1.78 18
  469.26 1.61 16
  470.28 0.57 6
  471.27 0.23 2
  481.27 0.23 2
  482.26 0.11 1
  495.27 0.62 6
  496.29 0.25 2
  497.27 0.13 1
  510.36 0.21 2
  511.34 0.13 1
  517.41 0.13 1
  519.36 0.13 1
  520.3 0.27 3
  521.38 0.24 2
  522.31 0.14 1
  523.32 0.15 1
  527.42 0.4 4
  528.36 0.21 2
  535.42 0.22 2
  536.35 0.28 3
  537.31 0.81 8
  538.31 10.99 110
  539.32 9.64 96
  540.31 3.86 39
  541.29 1.26 13
  542.32 0.32 3
  555.37 0.11 1
  556.4 0.73 7
  557.41 0.43 4
  558.42 0.14 1
  567.31 0.48 5
  568.31 0.22 2
  610.36 0.4 4
  611.35 0.33 3
  612.33 0.19 2
  613.38 0.17 2
  625.47 0.14 1
  628.43 0.36 4
  629.46 0.23 2
  630.44 0.13 1
  631.44 0.38 4
  632.43 0.2 2
  644.47 0.11 1
  645.48 0.38 4
  646.44 2.25 22
  647.48 1.11 11
  648.48 0.37 4
  649.45 0.16 2
  697.45 0.15 1
  718.46 0.14 1
  721.5 2.29 23
  722.48 1.25 12
  723.47 0.53 5
  724.47 0.16 2
  734.46 0.17 2
  735.47 0.18 2
  736.52 0.84 8
  737.52 0.48 5
  738.5 0.21 2
//