MassBank Record: CB000230



 Hymecromone, O-(2-Acetamido-2-deoxy-beta-D-glucopyranoside); LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000230
RECORD_TITLE: Hymecromone, O-(2-Acetamido-2-deoxy-beta-D-glucopyranoside); LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Coumarins

CH$NAME: Hymecromone, O-(2-Acetamido-2-deoxy-beta-D-glucopyranoside) CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C18H21NO8 CH$EXACT_MASS: 379.36997 CH$SMILES: CC(O)=NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1 CH$IUPAC: InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13?,15?,16-,17?,18-/m1/s1 CH$LINK: INCHIKEY QCTHLCFVVACBSA-XAMVCXPESA-N
AC$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$SPLASH: splash10-0udi-0794010400-2f270115fae407102c0e PK$NUM_PEAK: 173 PK$PEAK: m/z int. rel.int. 125.5000 58804.1914 24 125.6000 64104.5742 26 125.7000 53003.7852 21 125.8000 60404.3047 25 125.9000 59204.2188 24 126.1000 59804.2656 24 126.2000 69904.9844 29 137.4000 85206.0781 35 137.5000 286220.4063 122 137.6000 486534.6563 208 137.7000 554339.5625 237 137.8000 506536.2500 217 137.9000 537138.3750 230 138.0000 571340.8750 245 138.1000 720751.4375 309 138.2000 540438.6250 231 138.3000 475033.8750 203 138.4000 337024.0625 144 138.5000 113008.0703 47 138.9000 57504.1016 23 139.0000 56404.0195 23 139.1000 52403.7383 21 143.5000 52303.7305 21 143.6000 84506.0391 35 143.7000 130409.3125 55 143.8000 81205.7813 34 143.9000 119308.5234 50 144.0000 114008.1328 48 144.1000 100407.1641 42 144.2000 109007.7891 45 144.3000 63304.5195 26 144.4000 88806.3438 37 167.4000 166511.8750 70 167.5000 310722.1875 132 167.6000 337024.0625 144 167.7000 363525.9375 155 167.8000 368926.3125 158 167.9000 419829.9688 179 168.0000 353225.1875 151 168.1000 315022.4375 134 168.2000 357125.4688 152 168.3000 291120.7813 124 168.4000 218615.5938 93 168.5000 132509.4531 56 168.6000 59004.2109 24 168.7000 72605.1875 30 176.5000 108007.7031 45 176.6000 245217.4844 104 176.7000 116408.3047 49 176.8000 155011.0625 65 176.9000 164711.7656 70 177.0000 373326.6250 159 177.1000 118308.4609 50 177.2000 75305.3672 31 177.3000 78405.6016 32 177.4000 93906.6953 39 185.4000 155311.0781 65 185.5000 289820.6875 123 185.6000 491835.1250 211 185.7000 484034.5625 207 185.8000 491035.0625 210 185.9000 547639.0000 235 186.0000 555439.6250 238 186.1000 489134.9063 209 186.2000 459132.7500 196 186.3000 403128.7500 172 186.4000 353625.2500 151 186.5000 121808.6953 51 186.6000 91106.5078 38 186.8000 52803.7656 21 187.2000 63504.5273 26 203.4000 584141.6875 250 203.5000 1368597.6250 589 203.6000 1960639.6250 844 203.7000 2246160.5000 967 203.8000 2319565.7500 999 203.9000 1849932.1250 796 204.0000 1810729.3750 779 204.1000 2026544.3750 872 204.2000 1715622.3750 738 204.3000 1761725.6250 758 204.4000 1507907.8750 649 204.5000 606143.2500 260 204.6000 278119.8438 118 204.7000 218215.5781 93 204.8000 183613.1250 78 204.9000 220115.7188 93 205.0000 233716.6719 99 205.1000 260018.5781 111 205.2000 204814.6094 87 205.3000 147510.5313 62 205.4000 138309.8594 58 205.5000 57304.0898 23 206.1000 58104.1484 24 379.4000 156511.1563 66 379.5000 520437.1563 223 379.6000 824058.8125 354 379.7000 872662.3125 375 379.8000 939567.0625 404 379.9000 897964.0625 386 380.0000 984870.3750 423 380.1000 952968.0625 409 380.2000 846860.4375 364 380.3000 726351.8125 312 380.4000 451332.2500 193 380.5000 176312.6094 75 380.6000 235616.8125 100 380.7000 177512.6563 75 380.8000 193013.7813 82 380.9000 186013.2969 79 381.0000 190313.5625 81 381.1000 193413.8125 82 381.2000 159011.3281 67 381.3000 163111.6406 69 381.4000 93106.6406 39 381.7000 73505.2500 30 381.9000 58704.1875 24 397.2000 57104.0742 23 582.5000 157511.2500 66 582.6000 269519.2188 115 582.7000 325523.2188 139 582.8000 398828.4688 170 582.9000 409529.2500 175 583.0000 363825.9375 155 583.1000 412829.5000 176 583.2000 245017.5000 104 583.3000 223615.9531 95 583.4000 101507.2422 42 583.5000 52503.7539 21 583.6000 84006.0000 35 583.7000 112008.0000 47 583.8000 91006.4922 38 583.9000 133009.5000 56 584.0000 94306.7344 39 584.1000 111807.9766 47 584.2000 227516.2656 97 584.3000 77005.4922 32 758.3000 115308.2344 48 758.4000 384627.4375 164 758.5000 636645.4375 273 758.6000 762854.3125 327 758.7000 773355.3125 332 758.8000 797456.9375 342 758.9000 783856.0000 336 759.0000 828959.2500 356 759.1000 707050.4375 303 759.2000 615844.0000 264 759.3000 472533.7188 202 759.4000 346324.7500 148 759.5000 342824.4375 146 759.6000 339524.2500 145 759.7000 343024.4375 146 759.8000 402128.7188 172 759.9000 342624.4375 146 760.0000 612543.6875 263 760.1000 889063.3750 382 760.2000 272619.4688 116 760.3000 108307.7266 45 760.4000 66504.7500 27 760.5000 59504.2500 24 760.6000 80305.7188 33 760.7000 70005.0000 29 760.8000 52303.7305 21 760.9000 84006.0000 35 761.0000 91006.4922 38 761.1000 73305.2344 30 761.2000 84006.0000 35 761.3000 59504.2500 24 1137.6000 63004.4922 26 1137.7000 56004.0000 23 1137.8000 52303.7344 21 1138.1000 52503.7422 21 1138.3000 59304.2305 24 //