ACCESSION: MSBNK-MSSJ-MSJ02101
RECORD_TITLE: (2S)-4-[[(2R,5R)-5-[(8R)-8-Hydroxy-8-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxooctyl]oxolan-2-yl]methyl]-2-methyl-2H-furan-5-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-2761A-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$NAME: (2S)-4-[[(2R,5R)-5-[(8R)-8-Hydroxy-8-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxooctyl]oxolan-2-yl]methyl]-2-methyl-2H-furan-5-one
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₃₅H₆₀O₇
CH$EXACT_MASS: 592.43391
CH$SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)C[C@H]2CC[C@H](CC3=C[C@H](C)OC3=O)O2)O1
CH$IUPAC: InChI=1S/C35H60O7/c1-3-4-5-6-7-8-9-10-11-14-17-31(37)33-21-22-34(42-33)32(38)18-15-12-13-16-28(36)25-30-20-19-29(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$LINK: CHEMSPIDER 8659009
CH$LINK: INCHIKEY WDZXYNFQDMBPPE-LSWVMVTNSA-N
CH$LINK: PUBCHEM CID:10483602

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$SPLASH: splash10-00l2-4936310000-4f61ccf8d4947b9c240c
PK$NUM_PEAK: 462
PK$PEAK: m/z int. rel.int.
  39.03 0.64 6
  40.04 0.18 2
  41.04 2.56 26
  42.05 0.55 5
  43.02 4.17 42
  43.99 0.86 9
  45.02 0.54 5
  46.99 0.26 3
  53.04 0.42 4
  54.04 0.57 6
  55.04 5.61 56
  56.05 0.71 7
  57.06 4.23 42
  58.03 0.37 4
  59.02 0.98 10
  60.01 0.18 2
  61.0 0.45 4
  65.03 0.24 2
  66.04 0.45 4
  67.06 5.82 58
  68.07 1.04 10
  69.07 5.9 59
  70.05 0.89 9
  71.06 2.82 28
  72.04 0.63 6
  73.04 49.98 499
  74.03 4.13 41
  75.01 10.84 108
  76.01 0.76 8
  77.0 1.7 17
  78.02 0.23 2
  79.03 2.85 28
  80.04 0.84 8
  81.04 10.14 101
  82.05 1.7 17
  83.06 6.36 64
  84.04 1.07 11
  85.06 1.6 16
  86.05 0.15 1
  87.02 0.28 3
  89.03 0.46 5
  91.05 3.28 33
  92.06 0.56 6
  93.07 4.26 43
  94.06 1.3 13
  95.08 5.23 52
  96.08 1.1 11
  97.09 4.97 50
  98.09 0.83 8
  99.06 1.55 15
  100.05 0.23 2
  101.05 3.13 31
  102.04 0.39 4
  103.05 6.1 61
  104.05 0.64 6
  105.05 1.75 17
  106.06 0.42 4
  107.07 4.78 48
  108.07 1.07 11
  109.08 3.48 35
  110.07 0.78 8
  111.06 2.84 28
  112.05 1.37 14
  113.05 1.16 12
  114.05 0.4 4
  115.06 1.98 20
  116.06 2.32 23
  117.07 2.15 21
  118.07 0.44 4
  119.07 3.15 31
  120.08 0.73 7
  121.1 2.89 29
  122.09 0.58 6
  123.1 1.45 14
  124.07 0.94 9
  125.08 1.91 19
  126.09 0.54 5
  127.08 11.06 110
  128.08 1.2 12
  129.07 23.47 234
  130.09 5.86 59
  131.08 2.96 30
  132.08 0.63 6
  133.1 3.74 37
  134.09 0.99 10
  135.1 4.44 44
  136.07 1.45 14
  137.06 6.34 63
  138.07 0.86 9
  139.07 1.6 16
  140.09 0.27 3
  141.07 1.67 17
  142.07 0.96 10
  143.08 6.08 61
  144.09 1.36 14
  145.09 1.77 18
  146.09 0.39 4
  147.09 2.5 25
  148.1 0.6 6
  149.08 1.56 16
  150.1 0.84 8
  151.1 1.97 20
  152.11 0.68 7
  153.1 1.8 18
  154.07 1.22 12
  155.09 2.98 30
  156.1 1.44 14
  157.09 3.12 31
  158.1 0.76 8
  159.09 1.72 17
  160.09 0.4 4
  161.1 1.43 14
  162.08 0.71 7
  163.08 3.13 31
  164.1 0.58 6
  165.12 1.03 10
  166.1 0.44 4
  167.09 0.98 10
  168.1 0.46 5
  169.09 2.69 27
  170.09 0.88 9
  171.11 3.32 33
  172.1 1.25 12
  173.12 1.3 13
  174.12 0.32 3
  175.13 0.75 7
  176.11 0.28 3
  177.1 1.15 11
  178.1 0.96 10
  179.1 4.48 45
  180.08 12.36 123
  181.09 71.93 719
  182.1 8.37 84
  183.1 5.43 54
  184.1 3.11 31
  185.11 4.52 45
  186.11 0.99 10
  187.12 1.04 10
  188.11 0.26 3
  189.12 0.37 4
  190.12 0.13 1
  191.09 1.17 12
  192.1 0.36 4
  193.12 0.92 9
  194.11 0.81 8
  195.11 4.64 46
  196.12 1.0 10
  197.13 3.81 38
  198.12 1.11 11
  199.12 1.85 18
  200.13 0.47 5
  201.13 4.13 41
  202.13 0.78 8
  203.13 0.55 5
  204.09 0.34 3
  205.1 1.76 18
  206.1 0.34 3
  207.13 0.62 6
  208.12 0.28 3
  209.12 0.93 9
  210.12 0.4 4
  211.13 4.42 44
  212.12 1.11 11
  213.11 2.08 21
  214.11 0.46 5
  215.14 0.55 5
  216.12 0.15 1
  217.13 0.48 5
  218.16 0.22 2
  219.14 0.33 3
  220.12 0.5 5
  221.12 0.71 7
  222.14 0.3 3
  223.11 1.55 15
  224.11 0.71 7
  225.14 0.91 9
  226.12 0.56 6
  227.14 0.91 9
  228.15 0.25 2
  229.14 0.37 4
  230.14 0.2 2
  231.16 0.27 3
  232.15 0.13 1
  233.19 0.62 6
  234.14 0.25 2
  235.14 0.37 4
  236.14 0.44 4
  237.15 0.49 5
  238.12 0.47 5
  239.17 0.74 7
  240.15 0.35 3
  241.16 0.73 7
  242.16 0.25 2
  243.15 0.45 4
  244.15 0.16 2
  245.17 0.42 4
  246.14 0.15 1
  247.17 0.26 3
  248.17 0.15 1
  249.18 0.56 6
  250.22 1.42 14
  251.21 1.41 14
  252.12 1.27 13
  253.14 2.54 25
  254.15 0.92 9
  255.18 1.17 12
  256.19 0.4 4
  257.2 0.75 7
  258.17 0.27 3
  259.17 1.34 13
  260.14 2.64 26
  261.15 0.71 7
  262.18 0.19 2
  263.2 1.25 12
  264.2 0.37 4
  265.18 0.46 5
  266.15 0.28 3
  267.16 3.52 35
  268.16 1.4 14
  269.17 1.95 19
  270.23 1.14 11
  271.25 20.08 201
  272.25 4.56 46
  273.24 1.34 13
  274.17 0.81 8
  275.18 0.57 6
  276.19 0.3 3
  277.19 0.95 9
  278.17 0.25 2
  279.18 0.34 3
  280.18 0.12 1
  281.22 0.63 6
  282.2 0.24 2
  283.2 0.41 4
  284.23 0.25 2
  285.21 0.67 7
  286.17 0.55 5
  287.17 2.34 23
  288.19 0.58 6
  289.2 0.27 3
  291.18 0.18 2
  292.15 0.16 2
  293.18 0.26 3
  294.19 0.2 2
  295.17 0.92 9
  296.17 0.31 3
  297.25 3.57 36
  298.25 1.02 10
  299.26 0.51 5
  300.24 0.17 2
  301.27 0.36 4
  302.24 0.14 1
  303.19 0.44 4
  304.17 2.89 29
  305.17 1.71 17
  306.19 0.49 5
  307.19 0.43 4
  308.19 0.18 2
  309.22 0.38 4
  310.22 0.94 9
  311.24 1.22 12
  312.25 0.4 4
  313.22 0.38 4
  314.23 0.16 2
  315.28 0.63 6
  316.29 0.2 2
  317.26 0.25 2
  318.27 0.13 1
  319.23 0.18 2
  321.2 0.36 4
  322.2 0.15 1
  323.21 1.32 13
  324.2 0.42 4
  325.26 0.68 7
  326.25 0.27 3
  327.25 0.35 3
  328.23 0.15 1
  329.2 0.36 4
  330.21 0.22 2
  331.24 0.33 3
  332.26 0.19 2
  333.3 0.79 8
  334.29 0.26 3
  335.26 0.31 3
  336.21 0.19 2
  337.24 0.35 3
  338.24 0.19 2
  339.22 0.63 6
  340.24 0.4 4
  341.29 9.17 92
  342.3 2.55 25
  343.29 1.03 10
  344.29 0.23 2
  345.26 0.24 2
  346.23 0.11 1
  347.23 0.19 2
  348.21 0.17 2
  349.23 0.6 6
  350.2 0.23 2
  351.24 0.5 5
  352.22 0.19 2
  353.28 0.39 4
  354.26 0.17 2
  355.29 0.22 2
  356.2 0.32 3
  357.23 1.77 18
  358.23 1.12 11
  359.27 0.59 6
  360.24 0.19 2
  361.32 1.71 17
  362.31 0.51 5
  363.29 0.25 2
  365.22 0.32 3
  366.22 0.98 10
  367.26 0.49 5
  368.32 0.41 4
  369.3 0.27 3
  371.28 0.13 1
  373.23 0.3 3
  374.21 0.98 10
  375.22 7.87 79
  376.22 5.01 50
  377.24 3.3 33
  378.24 1.0 10
  379.29 1.41 14
  380.29 0.42 4
  381.3 0.51 5
  382.28 0.18 2
  383.29 0.12 1
  384.27 0.19 2
  385.29 0.16 2
  387.24 0.46 5
  388.23 0.15 1
  389.29 0.14 1
  391.27 0.11 1
  392.26 0.18 2
  393.23 0.79 8
  394.24 0.95 9
  395.24 100 999
  396.24 27.66 276
  397.24 14.12 141
  398.26 3.22 32
  399.28 1.03 10
  400.3 0.27 3
  401.29 0.12 1
  403.32 0.15 1
  405.28 0.26 3
  406.3 0.11 1
  407.27 0.33 3
  408.27 0.17 2
  409.29 0.66 7
  410.28 0.24 2
  411.31 0.12 1
  415.34 0.2 2
  417.38 0.38 4
  418.34 0.2 2
  419.26 0.13 1
  420.28 0.25 2
  421.25 0.6 6
  422.25 0.25 2
  423.31 0.2 2
  424.33 0.12 1
  425.31 0.24 2
  426.33 0.14 1
  427.35 0.48 5
  428.34 0.22 2
  429.3 0.16 2
  430.27 0.17 2
  431.31 0.13 1
  433.31 0.17 2
  434.29 0.21 2
  435.29 0.23 2
  436.28 0.14 1
  437.33 0.13 1
  442.35 0.11 1
  443.33 0.29 3
  444.32 0.13 1
  445.39 1.47 15
  446.38 0.55 5
  447.27 1.62 16
  448.29 1.84 18
  449.28 1.07 11
  450.26 0.38 4
  451.32 0.55 5
  452.32 0.22 2
  453.27 0.18 2
  463.25 0.46 5
  464.3 0.36 4
  465.28 63.13 631
  466.29 20.63 206
  467.28 8.29 83
  468.29 2.49 25
  469.29 2.48 25
  470.29 0.86 9
  471.29 0.34 3
  477.31 0.21 2
  479.31 0.12 1
  481.32 0.18 2
  489.42 0.17 2
  491.38 0.12 1
  492.39 0.13 1
  493.39 0.29 3
  494.36 0.18 2
  495.31 1.17 12
  496.34 0.48 5
  497.28 0.21 2
  509.39 0.12 1
  510.31 0.23 2
  511.38 0.13 1
  517.45 0.53 5
  518.39 0.24 2
  519.4 0.22 2
  520.34 0.49 5
  521.36 0.43 4
  522.4 0.22 2
  523.36 0.27 3
  524.37 0.14 1
  535.43 2.98 30
  536.42 1.34 13
  537.36 1.55 15
  538.34 14.32 143
  539.34 11.64 116
  540.35 4.6 46
  541.37 2.02 20
  542.37 0.62 6
  543.35 0.2 2
  555.42 0.15 1
  556.41 0.87 9
  557.43 0.92 9
  558.45 0.3 3
  567.34 0.49 5
  568.35 0.21 2
  610.4 0.35 3
  611.39 0.36 4
  612.35 0.2 2
  613.4 0.25 2
  614.47 0.12 1
  625.48 0.34 3
  626.51 0.19 2
  627.43 0.13 1
  628.48 0.3 3
  629.5 0.19 2
  630.42 0.12 1
  631.46 0.66 7
  632.5 0.33 3
  633.49 0.13 1
  645.51 0.35 3
  646.47 1.69 17
  647.47 0.86 9
  648.48 0.29 3
  703.51 0.16 2
  718.5 0.18 2
  719.51 0.13 1
  721.5 1.52 15
  722.5 0.83 8
  723.52 0.35 3
  734.46 0.21 2
  735.52 0.2 2
  736.52 1.69 17
  737.51 0.93 9
  738.48 0.38 4
  739.51 0.13 1
//