ACCESSION: MSBNK-RIKEN_NPDepo-CB000088
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0032-0090000000-f427d9420d4963281c6e
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  100.6000 111519.5625 27
  100.7000 106147.0781 26
  136.5000 156127.4063 38
  136.6000 130079.0391 32
  136.7000 100123.4297 24
  178.6000 104844.6953 25
  189.7000 141475.2031 35
  189.8000 115426.8359 28
  190.0000 115101.2188 28
  190.4000 107286.7344 26
  190.5000 368584.4375 92
  190.6000 479941.2500 121
  190.7000 368258.8438 92
  190.8000 545224.9375 137
  190.9000 440705.8438 111
  191.0000 492965.3750 124
  191.1000 286369.2500 71
  191.2000 320232.1563 80
  191.3000 363049.1563 91
  191.4000 261460.4688 65
  191.5000 129590.6328 32
  191.8000 107123.9297 26
  191.9000 86610.8281 21
  201.0000 120799.3125 29
  201.6000 88564.4453 21
  202.5000 102891.0625 25
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  203.2000 114287.2109 28
  203.4000 87913.2500 21
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  206.9000 92308.9219 22
  207.0000 98169.7891 24
  207.1000 87262.0469 21
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  218.5000 330977.0938 83
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  281.0000 830129.1875 210
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  281.8000 108263.5547 26
  282.1000 135125.9219 33
  282.2000 137242.3281 33
  282.3000 345792.0938 87
  320.6000 118357.2656 29
  320.7000 89541.2734 21
  320.8000 103216.6641 25
//