MassBank Record: KO002321



 Allocryptopine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002321
RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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 SID:5213
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 370 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0942000000-d0740d4feb713adfe984 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 43.800 381188.5 14 54.900 24752.5 1 58.300 128713.0 5 63.100 49505.0 2 63.900 9901.0 1 74.700 44554.5 2 80.800 59406.0 2 83.100 123762.5 5 89.400 24752.5 1 91.100 173267.5 6 93.300 54455.5 2 95.200 54455.5 2 98.400 9901.0 1 100.000 400990.5 15 101.200 39604.0 1 102.900 34653.5 1 105.000 435644.0 16 110.000 29703.0 1 111.300 44554.5 2 119.000 306931.0 11 120.100 113861.5 4 121.200 336634.0 13 123.100 188119.0 7 129.800 59406.0 2 130.900 168317.0 6 132.100 178218.0 7 135.000 1247526.0 47 136.100 519802.5 19 138.300 519802.5 19 140.300 19802.0 1 143.200 84158.5 3 145.000 59406.0 2 146.900 94059.5 4 148.000 222772.5 8 149.300 2787131.5 104 150.200 569307.5 21 151.100 2316834.0 87 153.300 2113863.5 79 157.900 29703.0 1 159.300 460396.5 17 160.000 331683.5 12 161.000 420792.5 16 162.100 366337.0 14 163.100 995050.5 37 164.200 79208.0 3 165.300 5009906.0 187 166.300 2470299.5 92 167.000 9901.0 1 171.400 19802.0 1 172.400 49505.0 2 173.300 163366.5 6 174.400 113861.5 4 175.000 549505.5 21 176.100 603961.0 23 177.000 683169.0 26 178.200 782179.0 29 179.100 608911.5 23 181.100 4113865.5 154 185.200 54455.5 2 186.200 44554.5 2 187.200 455446.0 17 188.200 26698046.5 999 189.300 15084173.5 564 190.200 2603963.0 97 191.200 1712873.0 64 192.200 678218.5 25 193.200 297030.0 11 195.200 39604.0 1 196.700 14851.5 1 200.300 118812.0 4 201.300 54455.5 2 202.400 108911.0 4 203.200 59406.0 2 204.300 1064357.5 40 206.200 8589117.5 321 209.300 168317.0 6 210.100 331683.5 12 219.100 69307.0 3 220.100 69307.0 3 221.200 74257.5 3 222.200 252475.5 9 223.400 64356.5 2 224.400 44554.5 2 225.300 34653.5 1 226.400 524753.0 20 232.500 297030.0 11 233.100 99010.0 4 234.100 89109.0 3 235.300 79208.0 3 238.300 410891.5 15 239.300 49505.0 2 240.000 29703.0 1 241.500 1039605.0 39 242.800 24752.5 1 246.200 123762.5 5 247.400 217822.0 8 248.300 267327.0 10 249.300 123762.5 5 250.100 544555.0 20 251.300 386139.0 14 252.300 524753.0 20 253.400 693070.0 26 254.400 267327.0 10 259.200 202970.5 8 260.500 534654.0 20 261.300 222772.5 8 262.100 168317.0 6 263.500 495050.0 19 264.400 113861.5 4 265.500 237624.0 9 266.200 460396.5 17 267.400 84158.5 3 268.200 247525.0 9 269.600 306931.0 11 274.400 207921.0 8 275.300 876238.5 33 276.200 584159.0 22 277.600 202970.5 8 278.500 1004951.5 38 279.300 460396.5 17 280.600 410891.5 15 281.500 747525.5 28 282.000 79208.0 3 283.600 712872.0 27 288.500 69307.0 3 289.100 386139.0 14 290.400 9262385.5 347 291.500 1133664.5 42 292.400 797030.5 30 293.200 321782.5 12 294.500 792080.0 30 295.600 99010.0 4 296.400 163366.5 6 299.700 89109.0 3 304.600 193069.5 7 305.700 138614.0 5 306.500 1658417.5 62 307.500 282178.5 11 308.500 980199.0 37 309.700 797030.5 30 311.500 544555.0 20 316.400 54455.5 2 317.500 14851.5 1 318.400 153465.5 6 319.500 153465.5 6 320.700 1054456.5 39 321.500 752476.0 28 322.600 1074258.5 40 323.700 128713.0 5 324.800 118812.0 4 327.400 287129.0 11 334.400 227723.0 9 335.600 316832.0 12 336.400 2712874.0 102 337.500 1301981.5 49 338.000 59406.0 2 339.100 386139.0 14 340.600 143564.5 5 348.400 24752.5 1 350.400 628713.5 24 352.400 2722775.0 102 354.400 24752.5 1 370.400 2900993.0 109 //