MassBank Record: TY000208



 Atropine; LC-ESI-ITTOF; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000208
RECORD_TITLE: Atropine; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (2010.10.14, 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Atropine CH$NAME: Benzeneacetic acid alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester CH$NAME: 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester) CH$NAME: alpha-(Hydroxymethyl)-benzeneacetic acid endo-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl ester CH$NAME: (+-)-Atropine CH$NAME: (+-)-Hyoscyamine CH$NAME: Atropin CH$NAME: Atropinum sulphuricum CH$NAME: Tropine (+-)-tropate CH$NAME: Tropine tropate CH$NAME: dl-Hyoscyamine CH$NAME: dl-Tropyl tropate CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C17H23NO3 CH$EXACT_MASS: 289.16779 CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1 CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? CH$LINK: CAS 51-55-8 CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N CH$LINK: COMPTOX DTXSID4020113
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.126917 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 124.109400 MS$FOCUSED_ION: PRECURSOR_M/Z 260.164200
PK$SPLASH: splash10-00fr-0900000000-a216bda74712aba9b341 PK$NUM_PEAK: 171 PK$PEAK: m/z int. rel.int. 101.936500 1667.000000 4 102.431900 1667.000000 4 103.133300 1667.000000 4 104.278300 1667.000000 4 112.551500 1667.000000 4 113.665500 1667.000000 4 115.610100 1667.000000 4 117.717100 1667.000000 4 119.223300 1667.000000 4 120.485700 1667.000000 4 120.939700 1667.000000 4 121.500400 1667.000000 4 122.806800 1667.000000 4 124.109400 414388.000000 999 124.270100 11806.000000 28 124.441500 7181.000000 17 124.580900 3560.000000 9 124.720400 2628.000000 6 125.117800 318103.000000 767 125.311300 10281.000000 25 125.462000 3367.000000 8 125.634300 3367.000000 8 126.378600 1667.000000 4 127.005900 1667.000000 4 129.509000 1667.000000 4 130.067300 8228.000000 20 132.180000 1667.000000 4 135.560000 1667.000000 4 136.602500 1667.000000 4 142.999000 1667.000000 4 145.213800 1667.000000 4 147.072500 1667.000000 4 155.583000 1667.000000 4 156.543400 1667.000000 4 159.733600 1667.000000 4 160.865100 1667.000000 4 173.625700 1667.000000 4 175.148500 1667.000000 4 176.741800 1667.000000 4 177.701300 1667.000000 4 181.616900 1667.000000 4 183.122200 2223.000000 5 195.227500 1667.000000 4 203.284500 1667.000000 4 205.675500 1667.000000 4 206.006400 1667.000000 4 212.343800 1667.000000 4 214.168100 8133.000000 20 221.171600 1667.000000 4 222.961600 1667.000000 4 224.269300 1667.000000 4 232.591100 1667.000000 4 239.084200 1667.000000 4 241.273400 2223.000000 5 244.177800 8228.000000 20 251.728400 1667.000000 4 252.247000 1667.000000 4 252.705100 1667.000000 4 256.061600 1667.000000 4 261.145700 5402.000000 13 263.074900 4893.000000 12 291.140000 1667.000000 4 322.695400 1667.000000 4 332.382200 1667.000000 4 350.564400 1667.000000 4 362.906000 1667.000000 4 371.746300 1667.000000 4 382.495000 1667.000000 4 386.112000 1667.000000 4 396.203800 1667.000000 4 398.905400 1667.000000 4 400.288500 1667.000000 4 411.400400 2628.000000 6 414.505300 2223.000000 5 419.371500 1667.000000 4 433.020100 1667.000000 4 433.980400 1667.000000 4 434.681400 1667.000000 4 441.762400 1667.000000 4 454.619500 1667.000000 4 475.339900 1667.000000 4 483.863000 1667.000000 4 484.941600 1667.000000 4 514.955200 1667.000000 4 535.457500 1667.000000 4 537.059700 2223.000000 5 543.492600 1667.000000 4 547.802500 1667.000000 4 554.231400 1667.000000 4 556.949500 1667.000000 4 561.562800 1667.000000 4 569.240300 1667.000000 4 570.708600 1667.000000 4 577.893700 1667.000000 4 611.828200 1667.000000 4 622.139900 1667.000000 4 631.885300 1667.000000 4 633.625700 1667.000000 4 642.826700 1667.000000 4 644.777300 1667.000000 4 651.750500 1667.000000 4 660.488800 1667.000000 4 661.205200 1667.000000 4 671.798600 1667.000000 4 685.139900 1667.000000 4 686.952100 1667.000000 4 694.301000 1667.000000 4 701.001900 1667.000000 4 703.854500 1667.000000 4 706.508400 1667.000000 4 709.372100 1667.000000 4 720.523700 1667.000000 4 724.734400 1667.000000 4 739.921400 1667.000000 4 750.072100 1667.000000 4 755.556400 1667.000000 4 763.103300 1667.000000 4 775.550800 1667.000000 4 778.122000 1667.000000 4 783.922900 1667.000000 4 809.309200 2223.000000 5 827.563500 1667.000000 4 844.959500 1667.000000 4 949.164100 1667.000000 4 954.144400 1667.000000 4 960.090400 1667.000000 4 961.818200 1667.000000 4 967.010900 1667.000000 4 968.445800 1667.000000 4 980.204200 1667.000000 4 983.094700 1667.000000 4 984.541500 1667.000000 4 986.713700 1667.000000 4 991.065400 1667.000000 4 993.244800 1667.000000 4 996.154300 1667.000000 4 999.068200 1667.000000 4 1015.660400 1667.000000 4 1032.142200 1667.000000 4 1052.744000 1667.000000 4 1060.897700 1667.000000 4 1061.649000 1667.000000 4 1062.494600 1667.000000 4 1070.937500 1667.000000 4 1072.542000 1667.000000 4 1081.625000 1667.000000 4 1089.730900 1667.000000 4 1096.848500 1667.000000 4 1113.460700 1667.000000 4 1127.356500 1667.000000 4 1134.595600 1667.000000 4 1136.927400 1667.000000 4 1147.482700 1667.000000 4 1164.833300 1667.000000 4 1167.097400 1667.000000 4 1172.520600 1667.000000 4 1176.670400 1667.000000 4 1194.405500 1667.000000 4 1201.323500 1667.000000 4 1214.415600 1667.000000 4 1218.169200 1667.000000 4 1229.734400 1667.000000 4 1232.971700 1667.000000 4 1233.511600 1667.000000 4 1263.015600 1667.000000 4 1265.475700 1667.000000 4 1374.488400 1667.000000 4 1412.368300 1667.000000 4 1430.628800 1667.000000 4 1439.948900 1667.000000 4 1468.974600 1667.000000 4 //

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