ACCESSION: MSBNK-RIKEN_NPDepo-NGA02053
RECORD_TITLE: Trichodesmine; 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$NAME: Trichodesmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₇NO₆
CH$EXACT_MASS: 353.419
CH$SMILES: CC(C)[C@H]1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12?,13-,14+,17?,18?/m0/s1
CH$LINK: CAS 548-90-3
CH$LINK: CHEMSPIDER 106367
CH$LINK: INCHIKEY SOODLZHDDSGRKL-YHRDOBKISA-N
CH$LINK: PUBCHEM CID:16397438

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$SPLASH: splash10-0fk9-0697000000-214bb3af26d4c2e21f45
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  93.7 2.36 2
  93.8 3.7 3
  93.9 5.02 5
  94.0 5.78 5
  94.1 5.84 5
  94.2 5.46 5
  94.3 4.79 4
  119.4 1.39 1
  119.5 2.8 2
  119.6 5.32 5
  119.7 9.4 9
  119.8 14.71 14
  119.9 19.92 19
  120.0 23.44 23
  120.1 24.56 24
  120.2 23.71 23
  120.3 21.47 21
  120.4 17.94 17
  120.7 12.83 12
  120.8 18.37 18
  120.9 25.35 25
  121.0 30.71 30
  121.1 32.95 32
  121.2 32.39 32
  121.3 29.64 29
  121.4 24.38 24
  121.5 16.67 16
  121.6 8.93 8
  163.5 1.34 1
  163.6 2.94 2
  163.7 5.87 5
  163.8 9.92 9
  163.9 14.12 14
  164.0 17.32 17
  164.1 19.03 19
  164.2 19.37 19
  164.3 18.25 18
  164.4 15.06 15
  164.5 9.83 9
  164.6 4.22 4
  179.6 1.95 1
  179.7 3.12 3
  179.8 4.71 4
  179.9 6.55 6
  180.0 8.17 8
  180.1 9.13 9
  180.2 9.24 9
  180.3 8.44 8
  180.4 6.71 6
  180.5 4.34 4
  180.6 2.05 2
  221.3 0.41 0
  221.4 1.89 1
  221.5 5.11 5
  221.6 11.13 11
  221.7 21.88 21
  221.8 38.97 38
  221.9 60.84 60
  222.0 81.81 81
  222.1 95.63 95
  222.2 100.0 99
  222.3 95.75 95
  222.4 82.56 82
  222.5 60.02 59
  222.6 33.52 33
  222.7 13.91 13
  222.9 12.72 12
  223.0 19.32 19
  223.1 22.73 22
  223.2 22.87 22
  223.3 20.91 20
  223.4 16.87 16
  223.5 10.88 10
  223.6 4.65 4
  223.7 0.53 0
  265.8 2.62 2
  265.9 4.42 4
  266.0 6.61 6
  266.1 8.27 8
  266.2 8.81 8
  266.3 8.26 8
  266.4 6.84 6
  266.5 4.73 4
  266.6 2.36 2
  307.6 2.32 2
  307.7 3.89 3
  307.8 6.45 6
  307.9 10.23 10
  308.0 14.94 14
  308.1 19.64 19
  308.2 22.89 22
  308.3 23.37 23
  308.4 20.39 20
  308.5 14.42 14
  308.6 7.34 7
  308.7 1.77 1
  353.4 1.26 1
  353.5 3.88 3
  353.6 8.4 8
  353.7 15.43 15
  353.8 26.09 26
  353.9 40.93 40
  354.0 58.41 58
  354.1 74.86 74
  354.2 85.92 85
  354.3 87.67 87
  354.4 77.18 77
  354.5 55.08 55
  354.6 28.35 28
  354.7 7.25 7
  354.8 0.0 0
//