MassBank Record: MSBNK-RIKEN_NPDepo-NGA01476
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
//
system version 2.2.8-SNAPSHOT