MassBank Record: CB000107



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

ACCESSION: CB000107
RECORD_TITLE: (+)-beta-Hydrastine; 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: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: (+)-beta-Hydrastine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H21NO6 CH$EXACT_MASS: 383.40462 CH$SMILES: COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3 CH$IUPAC: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 CH$LINK: CAS 118-08-1 CH$LINK: PUBCHEM CID:1269 CH$LINK: INCHIKEY JZUTXVTYJDCMDU-RBUKOAKNSA-N
AC$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$SPLASH: splash10-001i-0219000000-e9c8ecd8d46998a56710 PK$NUM_PEAK: 191 PK$PEAK: m/z int. rel.int. 100.4000 659568.7500 56 100.5000 1684178.1250 147 100.6000 1785431.6250 155 100.7000 1375446.0000 119 100.8000 1201854.1250 104 100.9000 1163807.3750 101 101.0000 747125.8750 64 101.1000 1156401.3750 100 101.2000 425812.9375 36 148.5000 1087613.8750 94 148.6000 281440.4063 23 175.8000 267337.9375 22 188.9000 268048.1250 22 189.3000 582766.2500 50 189.4000 2222101.0000 194 189.5000 4167123.7500 365 189.6000 5120612.0000 449 189.7000 5359441.0000 470 189.8000 5183109.5000 454 189.9000 4842823.5000 424 190.0000 5612676.0000 492 190.1000 9132608.0000 802 190.2000 9102780.0000 799 190.3000 2610273.5000 228 190.4000 1710455.6250 149 190.5000 1042364.3750 90 190.6000 713442.2500 61 190.7000 773504.4375 67 190.8000 747227.3125 64 190.9000 881149.8750 76 191.0000 1132660.5000 98 191.1000 958358.2500 83 191.2000 784563.2500 67 191.3000 751488.5000 65 191.4000 617870.1250 53 191.5000 408565.4688 34 264.9000 299398.2188 25 281.6000 291687.5000 24 281.7000 334096.3438 28 281.8000 362301.2500 30 282.0000 250394.7031 21 282.1000 279005.4375 23 291.3000 257801.0156 21 291.4000 335313.8125 28 291.5000 258206.8438 21 291.6000 405623.1563 34 291.7000 271802.0625 22 291.8000 307514.7188 26 291.9000 453409.1563 38 292.0000 363417.2500 30 292.1000 306398.6875 25 292.2000 299499.6563 25 292.3000 342314.3125 29 292.4000 768330.2500 66 292.5000 970330.1875 84 292.6000 1110746.0000 96 292.7000 1460669.5000 127 292.8000 1360532.0000 118 292.9000 1277642.1250 111 293.0000 1305846.8750 113 293.1000 1367633.8750 119 293.2000 1313963.3750 114 293.3000 843103.6250 73 293.4000 717906.3125 62 293.5000 565924.4375 48 293.6000 852234.7500 73 293.7000 466801.4375 40 293.8000 641915.3750 55 293.9000 432001.8438 36 294.0000 481512.6563 41 294.1000 551517.5625 47 294.2000 586012.8750 50 294.3000 424798.4375 36 294.4000 355199.2813 30 294.5000 539545.7500 46 294.6000 562069.1875 48 294.7000 692846.5000 59 294.8000 784766.2500 68 294.9000 698933.9375 60 295.0000 673163.9375 58 295.1000 529805.9375 45 295.2000 750473.8750 64 295.3000 493788.8438 42 295.4000 419827.0625 35 296.5000 343227.4063 29 296.6000 875468.3750 75 296.7000 525849.0000 45 296.8000 399941.5938 34 302.3000 258206.8438 21 304.9000 285701.5625 24 305.3000 257902.4844 21 319.6000 279106.9375 23 319.7000 265308.7500 22 319.8000 376302.2813 32 319.9000 377113.9063 32 320.0000 314312.2813 26 320.1000 264902.9375 22 320.3000 279106.9375 23 321.8000 320704.0625 27 322.0000 251104.9063 21 322.1000 299702.5938 25 322.2000 278701.0625 23 322.3000 865322.6875 75 322.4000 1961763.3750 171 322.5000 3733092.7500 327 322.6000 4677043.0000 410 322.7000 4736194.0000 415 322.8000 4654114.5000 408 322.9000 4484987.0000 393 323.0000 4565442.0000 400 323.1000 4229519.5000 370 323.2000 3997793.2500 350 323.3000 3620273.0000 317 323.4000 2515208.5000 220 323.5000 1604535.0000 140 323.6000 1262727.8750 110 323.7000 1089338.7500 94 323.8000 1151328.5000 100 323.9000 1109021.3750 96 324.0000 1088831.5000 94 324.1000 1046727.0000 91 324.2000 1123529.5000 97 324.3000 899817.7500 78 324.4000 747430.1250 64 324.5000 327603.0938 27 324.6000 341705.5625 29 324.8000 250394.7031 21 334.3000 265410.2188 22 334.4000 544415.7500 46 334.5000 823522.6875 71 334.6000 933298.5625 81 334.7000 800694.9375 69 334.8000 743067.5625 64 334.9000 940907.7500 81 335.0000 863597.9375 74 335.1000 722877.7500 62 335.2000 659366.0625 56 335.3000 801405.0625 69 335.4000 422972.1875 36 335.6000 263178.1875 22 335.8000 305384.1250 25 335.9000 809217.1250 70 365.6000 250496.1719 21 365.7000 257801.0156 21 365.8000 279512.7188 23 365.9000 363112.9375 30 366.0000 278903.9688 23 383.2000 501702.5000 43 383.3000 1967343.2500 171 383.4000 7321406.5000 642 383.5000 9622440.0000 845 383.6000 10532099.0000 925 383.7000 11061602.0000 971 383.8000 10977494.0000 964 383.9000 11345577.0000 996 384.0000 11372464.0000 999 384.1000 10629497.0000 933 384.2000 10471837.0000 919 384.3000 10093301.0000 886 384.4000 8962163.0000 787 384.5000 5797936.0000 508 384.6000 5739091.0000 503 384.7000 5675782.5000 498 384.8000 5760194.0000 505 384.9000 5230794.5000 458 385.0000 5271173.5000 462 385.1000 6045185.0000 530 385.2000 5309930.0000 465 385.3000 5105698.5000 447 385.4000 4132121.0000 362 385.5000 1974039.5000 172 385.6000 1598853.3750 139 385.7000 1669061.1250 145 385.8000 1418260.6250 123 385.9000 1254814.1250 109 386.0000 1466554.0000 127 386.1000 1178011.6250 102 386.2000 1395433.0000 121 386.3000 1123428.1250 97 386.4000 844727.0000 73 386.5000 278498.1563 23 386.6000 251003.4375 21 386.7000 264902.9375 22 387.0000 271903.4688 22 387.2000 257902.4844 21 766.6000 294021.0000 24 766.7000 258917.0313 21 766.8000 307819.0938 26 766.9000 293818.0938 24 767.0000 364026.0000 31 767.1000 258917.0313 21 //