MassBank Record: CB000041



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

ACCESSION: CB000041
RECORD_TITLE: Monocrotaline; 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$NAME: Monocrotaline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C16H23NO6 CH$EXACT_MASS: 325.36481000000003 CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 CH$IUPAC: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12?,15?,16?/m0/s1 CH$LINK: CAS 315-22-0 CH$LINK: PUBCHEM CID:9044 CH$LINK: INCHIKEY QVCMHGGNRFRMAD-XRQQVQNLSA-N
AC$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$SPLASH: splash10-0udi-0903000000-a86d30d2c6df6b6c53f1 PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 100.7000 65021.6328 128 100.8000 199296.7969 395 100.9000 320005.9375 636 101.0000 502295.7500 999 101.1000 496837.7813 988 101.2000 449534.9688 893 101.3000 353386.9688 702 101.4000 283896.0000 564 101.5000 72615.3750 143 101.6000 13605.4980 26 101.7000 13565.9482 26 101.8000 20685.0977 40 106.8000 36663.6367 71 108.1000 14515.1621 27 110.9000 12656.2754 24 111.2000 13921.9053 26 117.5000 17125.5195 33 117.8000 15622.6006 30 117.9000 44890.2188 88 118.1000 11469.7510 21 118.5000 14436.0859 27 118.6000 60908.2891 120 118.7000 93537.7422 185 118.8000 37771.0625 74 118.9000 42754.4766 84 119.0000 30058.6367 58 119.1000 55054.7852 108 119.2000 44732.0234 88 119.3000 68264.7813 134 119.4000 153536.3906 304 119.5000 166271.7813 330 119.6000 73643.6719 145 119.7000 196805.0156 390 119.8000 84678.3359 167 119.9000 68304.2656 134 120.0000 26103.5938 50 120.1000 55371.1836 109 120.2000 39590.4102 77 120.3000 18430.6758 35 120.5000 19182.1914 37 135.4000 17204.6309 33 137.5000 12537.6182 23 142.1000 19894.0918 38 142.2000 11825.7109 22 142.3000 30098.2031 58 142.4000 28002.0078 54 142.5000 20329.1367 39 142.6000 13526.3926 25 144.5000 11311.5459 21 144.6000 14238.3076 27 144.8000 17244.1680 33 148.4000 13289.0928 25 149.2000 26024.4785 50 153.2000 12735.3760 24 156.2000 13565.9434 26 156.7000 21436.5703 41 167.2000 25114.7891 49 167.3000 16492.7090 31 170.8000 11192.8896 21 173.1000 14436.0645 27 173.4000 13130.8857 25 178.8000 11192.8936 21 195.9000 13407.7402 25 198.0000 12814.4912 24 198.1000 24046.9316 46 198.3000 24165.5840 47 206.8000 12498.0977 23 207.0000 17956.1055 34 207.4000 33104.0625 64 207.7000 22781.2910 44 208.7000 15147.9834 29 209.0000 11904.8154 22 214.0000 12616.7246 24 220.5000 12102.5771 23 220.7000 25589.4590 49 220.8000 23611.9453 46 222.8000 18153.8516 35 223.4000 37731.5391 74 225.0000 13210.0039 25 226.2000 18114.2969 35 239.1000 42517.1914 83 239.3000 31007.8652 60 240.5000 16769.5605 32 241.3000 12379.4160 23 249.8000 11153.3369 21 253.7000 11271.9902 21 279.7000 12695.8398 24 295.8000 18588.9004 36 297.3000 21278.3574 41 298.6000 12023.4609 22 311.4000 18628.4688 36 312.4000 14080.1113 27 312.6000 17006.8770 32 313.0000 63676.8789 125 313.1000 23453.6543 45 325.5000 34488.4492 67 325.6000 184504.5000 366 325.7000 103623.3750 205 325.8000 285241.0625 566 325.9000 301852.4375 599 326.0000 349154.8750 694 326.1000 120115.8594 238 326.2000 156384.1719 310 326.3000 201591.0000 400 326.4000 166825.3906 331 327.5000 20487.3457 39 367.5000 18074.7383 34 384.3000 12933.1250 24 432.9000 14040.5605 26 715.9000 11865.2529 22 //