MassBank Record: NGA00896



 Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00896
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 279.34169 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: PUBCHEM CID:106490 CH$LINK: INCHIKEY JCTYWRARKVGOBK-CQSZACIVSA-N
AC$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$SPLASH: splash10-0005-0490000000-d1773f3e5a377819e1fb PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 177.7 1.71 1 177.8 3.01 3 177.9 4.56 4 178.0 5.72 5 178.1 6.15 6 178.2 5.98 5 178.3 5.35 5 178.4 4.22 4 190.4 8.03 8 190.5 9.17 9 190.6 13.23 13 190.7 23.21 23 190.8 40.44 40 190.9 62.04 61 191.0 81.73 81 191.1 93.73 93 191.2 95.16 95 191.3 85.01 84 191.4 63.76 63 191.5 36.28 36 191.6 12.11 12 191.7 0.0 0 192.8 2.73 2 192.9 4.21 4 193.0 5.66 5 193.1 6.66 6 193.2 7.03 7 193.3 6.61 6 193.4 5.2 5 193.5 3.03 3 200.5 2.02 2 200.6 3.39 3 200.7 5.63 5 200.8 9.13 9 200.9 13.51 13 201.0 17.33 17 201.1 19.15 19 201.2 18.65 18 201.3 16.21 16 201.4 12.18 12 201.5 7.21 7 201.6 2.96 2 202.7 3.77 3 202.8 6.0 5 202.9 8.8 8 203.0 11.4 11 203.1 13.17 13 203.2 13.71 13 203.3 12.61 12 203.4 9.6 9 203.5 5.33 5 203.6 1.53 1 206.8 2.63 2 206.9 4.02 4 207.0 5.45 5 207.1 6.38 6 207.2 6.43 6 207.3 5.47 5 207.4 3.75 3 218.3 1.59 1 218.4 2.78 2 218.5 4.57 4 218.6 7.85 7 218.7 14.53 14 218.8 25.54 25 218.9 38.57 38 219.0 48.95 48 219.1 53.44 53 219.2 51.9 51 219.3 45.1 45 219.4 33.32 33 219.5 18.59 18 219.6 5.8 5 219.7 0.1 0 248.2 0.91 0 248.3 2.2 2 248.4 4.86 4 248.5 8.85 8 248.6 15.1 15 248.7 26.36 26 248.8 44.76 44 248.9 67.79 67 249.0 88.31 88 249.1 99.64 99 249.2 100.0 99 249.3 90.49 90 249.4 71.54 71 249.5 45.15 45 249.6 18.74 18 249.7 1.9 1 //