MassBank Record: MSBNK-RIKEN_NPDepo-NGA02245
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02245
RECORD_TITLE: Piptanthine; 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 lysine, Piperidine alkaloids
CH$NAME: Piptanthine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H35N3
CH$EXACT_MASS: 317.5221
CH$SMILES: C1CC[C@H](C23CC(C[C@@H]4CCCN[C@H]42)[C@@H]2CCCCN2C3)NC1
CH$IUPAC: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19+,20?/m0/s1
CH$LINK: CAS
7344-67-4
CH$LINK: CHEMSPIDER
391264
CH$LINK: INCHIKEY
YUKCLPPRYNXRAF-HWRFPWLWSA-N
AC$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$SPLASH: splash10-014i-1009000000-ab43ed56cabbbc07f4f3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
83.7 2.04 2
83.8 3.4 3
83.9 4.61 4
84.0 5.22 5
84.1 5.26 5
84.2 4.85 4
84.3 3.89 3
84.4 2.45 2
97.7 2.59 2
97.8 4.07 4
97.9 5.71 5
98.0 7.18 7
98.1 7.98 7
98.2 7.5 7
98.3 5.57 5
98.4 2.93 2
317.5 2.55 2
317.6 3.73 3
317.7 6.57 6
317.8 13.44 13
317.9 26.67 26
318.0 46.87 46
318.1 70.64 70
318.2 90.55 90
318.3 100.0 99
318.4 97.16 97
318.5 82.87 82
318.6 58.73 58
318.7 30.32 30
318.8 7.76 7
318.9 0.0 0
//
system version 2.2.8-SNAPSHOT