MassBank Record: MSBNK-RIKEN_NPDepo-NGA00895
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00895
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C18H17NO2
COMMENT: Bottle Name:Remerine hydrochloride
COMMENT: PRIME Parent Name:Remerine
COMMENT: PRIME in-house No.:V0353
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids
CH$NAME: Remerin
CH$NAME: Aporheine
CH$NAME: Roemerine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H17NO2
CH$EXACT_MASS: 279.3417
CH$SMILES: CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
CH$IUPAC: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
CH$LINK: CAS
548-08-3
CH$LINK: CHEMSPIDER
106490
CH$LINK: INCHIKEY
JCTYWRARKVGOBK-CQSZACIVSA-N
CH$LINK: PUBCHEM
CID:119204
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: splash10-0002-0090000000-fa19be61b5e27009bb21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
218.6 1.79 1
218.7 3.05 3
218.8 5.15 5
218.9 7.87 7
219.0 10.29 10
219.1 11.57 11
219.2 11.5 11
219.3 10.16 10
219.4 7.57 7
219.5 4.2 4
248.2 0.39 0
248.3 1.73 1
248.4 4.67 4
248.5 8.8 8
248.6 14.45 14
248.7 24.73 24
248.8 42.98 42
248.9 67.01 66
249.0 88.5 88
249.1 100.0 99
249.2 99.88 99
249.3 89.07 88
249.4 67.8 67
249.5 39.5 39
249.6 13.56 13
249.7 0.08 0
279.7 1.56 1
279.8 2.8 2
279.9 4.67 4
280.0 6.74 6
280.1 8.33 8
280.2 9.01 9
280.3 8.52 8
280.4 6.75 6
280.5 4.07 4
//
system version 2.2.8-SNAPSHOT