ACCESSION: MSBNK-RIKEN_NPDepo-NGA01476
RECORD_TITLE: Monocrotaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 325.3648
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: CHEMSPIDER 9044
CH$LINK: INCHIKEY QVCMHGGNRFRMAD-XRQQVQNLSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0916000000-dee05a9ab5c1c9f009eb
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  93.7 2.92 2
  93.8 4.63 4
  93.9 6.67 6
  94.0 8.23 8
  94.1 8.96 8
  94.2 8.92 8
  94.3 8.02 8
  94.4 6.16 6
  119.4 1.2 1
  119.5 2.54 2
  119.6 5.33 5
  119.7 10.22 10
  119.8 16.98 16
  119.9 23.93 23
  120.0 28.94 28
  120.1 30.93 30
  120.2 30.19 30
  120.3 27.16 27
  120.4 22.1 22
  120.7 14.96 14
  120.8 23.03 23
  120.9 34.93 34
  121.0 45.88 45
  121.1 51.14 51
  121.2 49.22 49
  121.3 42.33 42
  121.4 33.07 33
  121.5 22.48 22
  121.6 12.0 11
  121.9 4.95 4
  122.0 7.69 7
  122.1 8.95 8
  122.2 8.79 8
  122.3 7.86 7
  122.4 6.29 6
  122.5 4.08 4
  137.7 2.08 2
  137.8 3.46 3
  137.9 5.09 5
  138.0 6.6 6
  138.1 7.68 7
  138.2 7.97 7
  138.3 7.17 7
  138.4 5.29 5
  138.5 2.95 2
  163.6 1.58 1
  163.7 2.96 2
  163.8 4.73 4
  163.9 6.67 6
  164.0 8.54 8
  164.1 9.91 9
  164.2 10.28 10
  164.3 9.43 9
  164.4 7.45 7
  164.5 4.7 4
  164.6 1.98 1
  193.5 1.48 1
  193.6 2.6 2
  193.7 4.44 4
  193.8 7.52 7
  193.9 11.69 11
  194.0 15.81 15
  194.1 18.67 18
  194.2 19.68 19
  194.3 18.51 18
  194.4 14.81 14
  194.5 9.21 9
  194.6 3.81 3
  236.6 1.92 1
  236.7 3.08 3
  236.8 5.26 5
  236.9 8.34 8
  237.0 11.44 11
  237.1 13.55 13
  237.2 14.19 14
  237.3 13.29 13
  237.4 10.82 10
  237.5 7.12 7
  237.6 3.41 3
  279.7 1.84 1
  279.8 3.32 3
  279.9 5.79 5
  280.0 8.75 8
  280.1 11.0 10
  280.2 11.66 11
  280.3 10.64 10
  280.4 8.25 8
  280.5 5.02 5
  280.6 1.93 1
  325.4 2.01 2
  325.5 4.1 4
  325.6 7.97 7
  325.7 15.42 15
  325.8 28.71 28
  325.9 48.4 48
  326.0 71.08 71
  326.1 90.2 90
  326.2 100.0 99
  326.3 97.46 97
  326.4 81.56 81
  326.5 54.67 54
  326.6 25.29 25
  326.7 4.31 4
//