MassBank Record: CB000088



 Roemerine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000088
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS; [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: 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 25 202.7000 99309.4219 24 203.2000 114287.2109 28 203.4000 87913.2500 21 206.7000 107449.5156 26 206.9000 92308.9219 22 207.0000 98169.7891 24 207.1000 87262.0469 21 218.4000 103867.8828 25 218.5000 330977.0938 83 218.6000 536596.4375 135 218.7000 593577.3125 150 218.8000 438101.0000 110 218.9000 549783.4375 139 219.0000 626300.5000 158 219.1000 393330.3750 99 219.2000 428658.5313 108 219.3000 610183.0625 154 219.4000 418239.1563 105 219.5000 174035.6563 43 219.6000 161988.2969 40 219.7000 114775.6250 28 219.9000 92146.1094 22 220.2000 87913.2500 21 220.8000 93122.9141 22 221.0000 86448.0391 21 221.4000 115101.2344 28 248.4000 689304.9375 174 248.5000 2114802.0000 537 248.6000 3046357.0000 774 248.7000 3123688.0000 794 248.8000 3090802.2500 786 248.9000 3064428.0000 779 249.0000 3122711.2500 794 249.1000 3030239.7500 770 249.2000 2874112.0000 731 249.3000 2696006.5000 685 249.4000 2176016.0000 553 249.5000 1311860.8750 333 249.6000 825244.9375 209 249.7000 749216.2500 189 249.8000 822965.6250 208 249.9000 710957.6875 180 250.0000 754263.1250 191 250.1000 707050.3750 179 250.2000 532363.6250 134 250.3000 454706.8125 114 250.4000 488244.0625 123 250.5000 276926.6875 69 250.7000 140661.1875 34 251.0000 90192.4844 21 251.3000 97192.9844 23 279.4000 839897.1875 212 279.5000 2429173.0000 617 279.6000 3059869.7500 778 279.7000 3503180.5000 891 279.8000 3848809.5000 979 279.9000 3926303.2500 999 280.0000 3696914.5000 940 280.1000 3268256.2500 831 280.2000 3343796.7500 850 280.3000 3008749.5000 765 280.4000 2476711.2500 629 280.5000 1406937.6250 357 280.6000 1100380.7500 279 280.7000 996675.7500 252 280.8000 921298.2500 233 280.9000 872783.1875 221 281.0000 830129.1875 210 281.1000 878155.6250 222 281.2000 791382.0625 200 281.3000 696956.7500 176 281.4000 659675.0000 167 281.5000 332930.6875 83 281.6000 161988.2969 40 281.7000 99635.0156 24 281.8000 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 //