ACCESSION: MSBNK-Keio_Univ-KO009201
RECORD_TITLE: Protopine; LC-ESI-IT; MS2; m/z: 354; [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 P070

CH$NAME: Protopine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₉NO₅
CH$EXACT_MASS: 353.12632
CH$SMILES: CN(C5)Cc(c1CC(=O)c(c3)c(C5)cc(O4)c(OC4)3)c(O2)c(OC2)cc1
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
CH$LINK: CAS 130-86-9
CH$LINK: CHEBI 16415
CH$LINK: KEGG C05189
CH$LINK: NIKKAJI J40.085H
CH$LINK: PUBCHEM SID:7594
CH$LINK: INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90156282

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 1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000j-0932000000-899dc6a90055430abee2
PK$ANNOTATION: m/z struct. num formula mass
  149.1 1 1 C9H9O2 149.06025
  206.1 1 1 C11H12NO3 206.08172
  323.2 1 1 C19H15O5 323.09195
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  79.2 2262.38 1
  101.2 899.92 1
  102.1 2614.99 1
  103.1 6695.24 3
  105.1 2250.73 1
  106.1 1522.35 1
  107.1 20497.29 9
  108.3 1310.30 1
  109.1 1866.10 1
  114.1 353.31 1
  115.1 2843.04 1
  116.1 786.97 1
  117.0 7147.65 3
  118.0 10104.76 4
  119.1 220781.52 97
  120.1 6948.22 3
  121.0 2977.67 1
  123.0 389.79 1
  125.0 1007.48 1
  128.1 150.37 1
  129.0 2785.85 1
  130.0 34103.84 15
  131.1 51506.75 23
  132.1 26738.83 12
  133.1 252.79 1
  134.1 797.50 1
  135.1 135047.71 60
  137.1 17329.78 8
  142.1 697.29 1
  143.1 9662.63 4
  144.1 3257.95 1
  145.1 6473.13 3
  146.1 18344.07 8
  147.0 23784.17 10
  148.1 9361.49 4
  149.1 1841419.27 812
  149.7 529.27 1
  151.0 472.04 1
  152.1 3166.43 1
  156.1 636.47 1
  158.1 1867.20 1
  159.1 59468.37 26
  160.1 40410.11 18
  161.1 28755.80 13
  162.1 4003.82 2
  163.0 33678.41 15
  164.1 7084.81 3
  165.1 103867.42 46
  167.0 3825.32 2
  169.1 1751.33 1
  171.1 594.49 1
  172.0 1809.02 1
  173.1 19171.58 8
  174.0 8977.92 4
  175.0 119266.38 53
  176.1 35293.28 16
  177.1 229516.82 101
  178.1 111581.00 49
  179.0 3290.04 1
  180.1 1721.58 1
  181.1 1202.29 1
  184.0 945.07 1
  185.1 531.36 1
  186.0 4297.15 2
  187.0 24080.60 11
  188.1 2266270.65 999
  189.1 880105.48 388
  190.1 150993.21 67
  191.1 1901.17 1
  192.1 107906.11 48
  193.2 1138.52 1
  195.1 39380.41 17
  200.2 2302.62 1
  201.1 5711.39 3
  202.1 4422.68 2
  203.1 1257.49 1
  204.0 58272.76 26
  205.1 4429.26 2
  206.1 464360.22 205
  207.1 19705.57 9
  209.1 2358.08 1
  211.1 4934.69 2
  214.1 7433.35 3
  217.1 29119.02 13
  218.0 9304.67 4
  219.1 5096.66 2
  221.0 675.55 1
  222.0 320.98 1
  223.1 65230.21 29
  225.1 20483.43 9
  231.0 1840.28 1
  232.0 86.26 1
  233.0 11721.34 5
  235.1 44259.73 20
  237.1 36443.27 16
  238.1 163.64 1
  239.0 6157.02 3
  245.1 14582.52 6
  247.1 243887.52 108
  248.1 1058.55 1
  249.1 13974.86 6
  251.1 9718.74 4
  252.0 434.85 1
  253.1 59123.56 26
  254.2 1312.68 1
  255.1 705.44 1
  256.1 3263.05 1
  257.0 228.15 1
  259.1 294.68 1
  259.9 675.46 1
  261.1 11030.18 5
  263.1 36855.31 16
  265.1 100988.24 45
  266.0 3639.95 2
  267.1 31157.87 14
  268.1 1220.01 1
  269.1 6586.73 3
  275.1 564291.38 249
  276.0 9453.45 4
  277.1 19354.07 9
  278.2 67048.30 30
  279.1 15230.11 7
  280.2 6297.04 3
  281.1 10350.05 5
  283.1 53335.48 24
  284.1 703.05 1
  287.1 196.98 1
  289.1 17659.94 8
  290.2 480.50 1
  291.1 46955.83 21
  292.1 8241.62 4
  293.1 150359.65 66
  294.3 3460.72 2
  295.2 127380.58 56
  296.1 7316.25 3
  304.1 3182.93 1
  305.1 247163.08 109
  306.2 100400.66 44
  307.1 42252.26 19
  308.2 2873.40 1
  309.2 2405.24 1
  310.2 2027.94 1
  311.1 28954.39 13
  313.1 2393.62 1
  318.1 2929.54 1
  319.1 2972.70 1
  320.2 19390.54 9
  321.2 68843.25 30
  322.2 1839.72 1
  323.2 272287.61 120
  324.2 27030.90 12
  325.2 368.51 1
  326.2 9690.99 4
  332.1 1410.81 1
  334.2 70850.77 31
  335.2 1269.68 1
  336.2 678497.34 299
  337.1 3819.65 2
  338.1 7193.34 3
  339.1 3139.71 1
  339.9 224.58 1
  343.4 292.33 1
  353.2 6822.21 3
  354.2 93125.64 41
  378.2 145.01 1
  389.5 107.06 1
  391.0 9388.35 4
  391.7 510.06 1
  393.0 1115.11 1
//