MassBank Record: MSBNK-RIKEN_NPDepo-NGA00896
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00896
RECORD_TITLE: Roemerine; 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: 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: splash10-0005-0490000000-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
//