MassBank Record: CB000045



 Floridanine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000045
RECORD_TITLE: Floridanine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: Floridanine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H31NO9 CH$EXACT_MASS: 441.48252 CH$SMILES: CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(OC(=O)[C@@](O)([C@H](C)O)C[C@H]1C)C2=O CH$IUPAC: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13+,16?,20-,21+/m1/s1 CH$LINK: CAS 16958-31-9 CH$LINK: PUBCHEM CID:4945572 CH$LINK: INCHIKEY MPJBVZKNLCGQHF-OXDPSKHNSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0000900000-24188569bafd7f769234 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 100.6000 325979.9375 25 167.5000 509210.2813 41 167.6000 546039.0625 44 167.7000 490643.7500 39 167.8000 676461.3750 54 167.9000 617718.0625 49 168.0000 567953.6875 45 168.1000 442401.1875 35 168.2000 359156.0938 28 168.3000 491100.2188 39 168.4000 322783.9375 25 381.4000 433117.9375 34 381.5000 342111.4375 27 381.6000 502818.5625 40 381.7000 710855.2500 57 381.8000 663069.1875 53 381.9000 761228.3125 61 382.0000 831233.3750 67 382.1000 761380.4375 61 382.2000 788621.5625 64 382.3000 706137.3750 57 382.4000 627914.4375 50 382.5000 285955.2500 22 382.6000 419269.0625 33 397.7000 320957.7188 25 397.8000 313500.6875 24 397.9000 279563.4063 22 398.0000 314413.7500 24 441.2000 410746.7188 32 441.3000 1826674.2500 149 441.4000 6885144.5000 567 441.5000 9496027.0000 782 441.6000 11126534.0000 917 441.7000 11599983.0000 956 441.8000 11743948.0000 968 441.9000 11794473.0000 972 442.0000 11553869.0000 952 442.1000 11696922.0000 964 442.2000 12113299.0000 999 442.3000 11306264.0000 932 442.4000 10211599.0000 842 442.5000 7364830.5000 606 442.6000 6926690.5000 570 442.7000 7105660.0000 585 442.8000 6334691.0000 521 442.9000 6150243.5000 506 443.0000 6300602.0000 519 443.1000 6667519.5000 549 443.2000 6518226.0000 537 443.3000 6031691.5000 496 443.4000 5303487.5000 436 443.5000 3218708.2500 264 443.6000 2773263.2500 227 443.7000 2815875.5000 231 443.8000 2710106.7500 222 443.9000 2886641.2500 237 444.0000 3548492.5000 291 444.1000 2222354.7500 182 444.2000 2228898.0000 183 444.3000 2095280.2500 171 444.4000 1963944.3750 161 444.5000 698680.2500 56 444.6000 474360.0000 38 444.7000 432356.9688 34 444.8000 335415.2500 26 444.9000 375896.4063 30 445.0000 306195.8125 24 445.1000 327501.6875 26 445.2000 327958.2188 26 445.3000 285955.2500 22 882.4000 518037.0625 41 882.5000 686049.0625 55 882.6000 924066.0625 75 882.7000 924066.0625 75 882.8000 1015072.5625 82 882.9000 1008072.0625 82 883.0000 1169083.7500 95 883.1000 1217935.0000 99 883.2000 930914.3750 75 883.3000 749053.5625 60 883.4000 511036.5000 41 883.5000 322023.0000 25 883.6000 426878.3125 34 883.7000 335871.8438 26 883.8000 420030.0000 33 883.9000 434031.0313 34 884.0000 434031.0313 34 884.1000 371026.5000 29 884.2000 377874.8125 30 884.3000 336024.0000 26 //