MassBank Record: CB000284



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

ACCESSION: CB000284
RECORD_TITLE: Acarbose; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe, Polysaccharides

CH$NAME: Acarbose CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C25H43NO18 CH$EXACT_MASS: 645.61736 CH$SMILES: C[C@H]1OC(OC2[C@@H](CO)OC(OC3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O CH$IUPAC: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11?,12-,13+,14+,15+,16-,17-,18-,19-,20-,21?,22?,23?,24?,25?/m1/s1 CH$LINK: CAS 56180-94-0 CH$LINK: PUBCHEM CID:392239 CH$LINK: INCHIKEY XUFXOAAUWZOOIT-GPNAOJRPSA-N
AC$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$SPLASH: splash10-0002-0012009000-89528ec3bd16dd13a8ea PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 100.6000 37152.6445 22 100.7000 70205.0000 42 118.6000 41352.9570 24 118.7000 72005.1406 43 118.8000 60154.2891 36 118.9000 50253.5781 30 119.1000 44153.1445 26 141.7000 66054.7109 40 141.8000 70905.0625 43 141.9000 93556.6797 57 142.0000 84156.0000 51 142.1000 103007.3594 63 142.2000 116258.2813 71 142.3000 76455.4453 46 142.4000 71605.1094 43 148.4000 38852.7578 23 148.6000 74255.2891 45 148.7000 73805.2422 45 148.8000 71955.1406 43 148.9000 58104.1406 35 149.1000 48303.4297 29 149.2000 67704.8359 41 166.7000 37802.6953 22 220.4000 42002.9766 25 220.5000 104057.4141 64 220.6000 99057.0391 60 220.7000 119258.5000 73 220.8000 148460.5781 91 220.9000 112307.9844 69 221.0000 106207.5547 65 221.1000 119558.5547 73 221.2000 75455.3672 46 221.3000 93456.6563 57 221.4000 105007.5156 64 221.6000 48703.4844 29 222.1000 50303.5938 30 222.2000 48603.4766 29 222.4000 40952.9219 24 223.1000 41802.9805 25 238.4000 40402.8711 24 238.5000 53453.8086 32 238.6000 53503.8086 32 238.7000 117458.3672 72 238.8000 107857.7031 66 238.9000 43403.0781 26 239.0000 41902.9609 25 239.1000 121658.6484 75 239.2000 61454.3555 37 239.4000 74255.2891 45 294.7000 60554.3281 36 294.8000 108457.7500 66 303.3000 41552.9609 24 303.4000 184363.1719 114 303.5000 451232.1875 280 303.6000 328223.4063 204 303.7000 361675.8438 224 303.8000 376826.9063 234 303.9000 346324.7500 215 304.0000 378527.0625 235 304.1000 326323.2188 202 304.2000 300071.4375 186 304.3000 355875.4688 221 304.4000 248667.7969 154 304.5000 120708.6172 74 304.6000 92056.5625 56 304.7000 77205.5078 47 304.8000 58254.1563 35 304.9000 67954.8516 41 305.0000 64454.5977 39 305.1000 77455.5313 47 305.2000 43003.0664 25 305.3000 59854.2695 36 305.4000 35452.5352 21 310.5000 44353.1523 26 310.6000 56554.0195 34 310.7000 84256.0078 51 310.8000 42002.9922 25 310.9000 46103.2930 27 311.1000 68804.9141 41 311.4000 42503.0391 25 313.2000 73505.2500 44 483.7000 43103.0781 25 483.9000 56454.0234 34 484.0000 38702.7656 23 484.1000 48203.4297 29 645.2000 105157.5000 64 645.3000 307121.9688 190 645.4000 786106.0625 490 645.5000 1136731.0000 709 645.6000 1107429.1250 690 645.7000 1297542.7500 809 645.8000 1600664.2500 999 645.9000 1493106.8750 931 646.0000 1420301.5000 886 646.1000 1473755.1250 919 646.2000 1069376.2500 667 646.3000 882462.8750 550 646.4000 556339.6875 346 646.5000 506086.1250 315 646.6000 502635.9375 313 646.7000 493735.2188 307 646.8000 550089.3750 342 646.9000 560790.1250 349 647.0000 598342.6875 372 647.1000 1169783.6250 729 647.2000 589192.0000 367 647.3000 300521.4375 186 647.4000 204714.6250 126 647.5000 158011.2969 97 647.6000 159261.3594 98 647.7000 139259.9375 86 647.8000 149760.7031 92 647.9000 161661.5625 99 648.0000 129359.2578 79 648.1000 88756.3359 54 648.2000 145910.3906 90 648.3000 87056.2109 53 648.4000 37152.6445 22 648.5000 37752.6914 22 649.6000 35402.5234 21 1291.1000 46653.3281 28 1291.2000 52453.7422 31 //