MassBank Record: MSBNK-RIKEN_NPDepo-NGA01293
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01293
RECORD_TITLE: Retrorsine; 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$NAME: Retrorsine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.4031
CH$SMILES: C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18+/m0/s1
CH$LINK: CAS
480-54-6
CH$LINK: CHEMSPIDER
9778 4509313 10202249
CH$LINK: INCHIKEY
BCJMNZRQJAVDLD-VMOBWIEOSA-N
CH$LINK: PUBCHEM
CID:12311390
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: splash10-0udi-0309000000-911d22b3c6b85cbd824d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
93.7 2.93 2
93.8 4.46 4
93.9 6.02 6
94.0 7.12 7
94.1 7.56 7
94.2 7.35 7
94.3 6.44 6
94.4 4.84 4
94.5 2.88 2
119.5 2.3 2
119.6 3.97 3
119.7 6.75 6
119.8 10.87 10
119.9 15.53 15
120.0 19.11 19
120.1 20.35 20
120.2 19.32 19
120.3 16.77 16
120.4 13.02 13
120.5 8.26 8
120.6 3.57 3
137.6 2.26 2
137.7 4.39 4
137.8 7.69 7
137.9 11.29 11
138.0 14.01 13
138.1 15.22 15
138.2 14.91 14
138.3 13.21 13
138.4 10.15 10
138.5 6.2 6
138.6 2.53 2
323.7 2.22 2
323.8 3.7 3
323.9 5.95 5
324.0 8.75 8
324.1 11.36 11
324.2 12.89 12
324.3 12.72 12
324.4 10.65 10
324.5 7.02 7
324.6 3.06 3
351.3 0.92 0
351.4 2.79 2
351.5 5.62 5
351.6 9.71 9
351.7 16.81 16
351.8 29.46 29
351.9 48.4 48
352.0 70.42 70
352.1 89.48 89
352.2 100.0 99
352.3 98.15 98
352.4 81.94 81
352.5 54.0 53
352.6 23.98 23
352.7 3.31 3
//
system version 2.2.8-SNAPSHOT