ACCESSION: MSBNK-Keio_Univ-KO008812
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS2; m/z: 370; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A137

CH$NAME: Allocryptopine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₃NO₅
CH$EXACT_MASS: 369.15762
CH$SMILES: COc(c4)c(OC)c(C3)c(c4)CC(=O)c(c1)c(CCN(C)3)cc(O2)c(OC2)1
CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
CH$LINK: CAS 24240-04-8 485-91-6
CH$LINK: CHEBI 17390
CH$LINK: KEGG C02134
CH$LINK: PUBCHEM 5213
CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 370
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0935000000-1100ed741813c1fc4d6f
PK$ANNOTATION: m/z struct. num formula mass
  165.1 1 1 C10H13O2 165.09155
  206.1 1 1 C11H12NO3 206.08172
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  79.2 6492.18 1
  91.2 484.12 1
  95.5 983.70 1
  103.1 7701.58 1
  105.2 8889.60 1
  107.1 11347.46 1
  108.1 19265.29 2
  109.1 3831.89 1
  115.0 1222.82 1
  117.0 22090.74 3
  118.2 10275.52 1
  119.1 142536.32 18
  120.1 14266.03 2
  121.1 10714.22 1
  122.1 13780.56 2
  123.1 11994.78 1
  128.1 466.30 1
  129.0 2518.37 1
  130.1 83505.92 10
  131.1 53764.54 7
  132.1 87787.44 11
  133.0 17184.07 2
  134.1 5340.95 1
  135.1 137770.07 17
  136.1 35650.74 4
  137.1 16480.79 2
  138.1 41738.49 5
  143.0 3387.13 1
  144.1 588.36 1
  145.0 5668.79 1
  146.1 42103.62 5
  147.0 19904.21 2
  148.1 85608.72 11
  149.1 869370.03 108
  150.1 65087.52 8
  151.1 168841.26 21
  152.0 547.71 1
  153.1 88085.54 11
  156.0 1264.30 1
  158.1 6115.56 1
  159.1 62062.59 8
  160.0 93718.70 12
  161.1 51712.04 6
  162.1 27152.05 3
  163.1 128590.51 16
  164.1 30267.85 4
  165.1 479778.75 59
  166.0 101710.37 13
  171.1 3022.77 1
  172.0 3245.12 1
  173.1 29748.37 4
  174.0 28613.49 4
  175.1 53191.50 7
  176.0 139098.21 17
  177.1 59345.12 7
  178.1 268841.73 33
  179.0 26999.22 3
  180.1 404.36 1
  181.1 272942.74 34
  183.9 697.03 1
  185.1 6331.73 1
  186.1 15361.13 2
  187.1 26938.32 3
  188.1 8077705.19 999
  189.1 454323.35 56
  190.1 1041563.52 129
  191.1 236006.90 29
  192.1 442472.72 55
  193.1 65333.87 8
  194.1 1162.55 1
  194.9 7378.08 1
  198.1 1685.89 1
  200.0 19742.20 2
  201.1 4582.40 1
  202.1 9789.93 1
  203.1 7052.08 1
  204.1 221728.09 27
  205.1 3457.16 1
  206.1 1544748.86 191
  206.9 3806.26 1
  209.1 10383.33 1
  210.1 3562.77 1
  211.1 1639.46 1
  212.1 4111.07 1
  214.1 6387.52 1
  215.1 833.07 1
  216.1 3225.01 1
  217.0 3002.66 1
  220.1 2616.66 1
  221.1 9078.16 1
  222.1 64131.63 8
  223.0 521.89 1
  225.0 1278.06 1
  226.1 14077.57 2
  227.1 12613.12 2
  230.1 4987.68 1
  231.1 4540.50 1
  232.2 8096.16 1
  233.1 13382.92 2
  234.1 4778.33 1
  235.0 15004.40 2
  236.1 2048.26 1
  237.0 5709.29 1
  238.1 53749.76 7
  239.1 10720.68 1
  240.1 646.81 1
  241.1 36638.52 5
  243.4 4064.21 1
  247.1 3849.90 1
  248.0 26740.70 3
  249.1 31067.51 4
  250.1 11302.79 1
  251.1 42176.47 5
  252.0 7977.58 1
  253.1 33557.98 4
  254.1 37410.07 5
  255.2 463.42 1
  259.0 14098.39 2
  260.1 25264.73 3
  261.1 39189.34 5
  262.2 1576.74 1
  263.1 61505.12 8
  264.1 4059.77 1
  265.1 24725.44 3
  266.1 19979.32 2
  267.1 28959.87 4
  268.0 5050.32 1
  269.1 105121.68 13
  270.1 766.01 1
  272.0 855.44 1
  273.2 308.10 1
  274.1 19384.79 2
  275.0 7692.39 1
  276.1 61050.90 8
  277.1 31104.11 4
  278.1 60274.36 7
  279.1 74704.02 9
  280.1 45390.16 6
  281.1 119145.36 15
  282.1 11836.82 1
  283.1 44724.77 6
  284.2 2737.11 1
  285.1 18761.32 2
  288.2 4183.93 1
  289.1 66264.57 8
  290.1 2126857.62 263
  291.1 356419.58 44
  292.1 73048.82 9
  293.1 29275.81 4
  294.1 255205.88 32
  295.1 43312.85 5
  296.1 12926.21 2
  297.2 47087.40 6
  298.2 1990.94 1
  299.1 40829.75 5
  302.1 2490.47 1
  303.1 9119.86 1
  304.1 36961.49 5
  305.2 49331.93 6
  306.1 639255.64 79
  307.1 185444.42 23
  308.2 46520.15 6
  309.1 239148.71 30
  310.3 1994.76 1
  311.2 218922.71 27
  312.2 2274.41 1
  316.1 2429.18 1
  317.1 903.04 1
  318.2 9795.26 1
  319.2 28385.20 4
  320.2 258932.16 32
  321.2 983972.93 122
  322.2 451904.65 56
  323.2 242261.92 30
  324.0 10804.03 1
  325.1 9577.20 1
  326.0 6932.52 1
  327.1 51040.64 6
  334.1 1228.70 1
  335.1 20420.00 3
  336.1 209244.94 26
  337.2 518205.80 64
  338.2 16090.87 2
  339.1 322810.32 40
  340.2 117067.49 14
  341.1 7974.57 1
  342.2 8114.86 1
  350.1 251117.89 31
  351.1 5147.17 1
  352.2 3979009.09 492
  353.2 2822.39 1
  354.0 5523.36 1
  355.0 12053.39 1
  369.4 1709.06 1
  370.1 23435.62 3
  381.9 3860.51 1
  386.3 473.28 1
  391.2 4705.02 1
  392.1 498.51 1
//