MassBank Record: CB000431



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

ACCESSION: CB000431
RECORD_TITLE: Geniposide; 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: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Geniposide CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C17H24O10 CH$EXACT_MASS: 388.37483 CH$SMILES: COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12 CH$IUPAC: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17?/m1/s1 CH$LINK: CAS 24512-63-8 CH$LINK: PUBCHEM CID:23089587 CH$LINK: INCHIKEY IBFYXTRXDNAPMM-NOPYRFGNSA-N
AC$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$SPLASH: splash10-004i-0492000300-8d967b2421b8c3ac7c64 PK$NUM_PEAK: 222 PK$PEAK: m/z int. rel.int. 118.4000 170591.1250 56 118.5000 344682.5313 115 118.6000 359420.4063 120 118.7000 314838.2813 105 118.8000 152352.9688 50 118.9000 135404.3906 44 119.1000 130798.7422 43 119.2000 169669.9844 56 119.3000 190671.4844 63 119.4000 188460.7969 62 119.5000 82716.4297 26 119.6000 78295.0703 25 120.1000 80505.7500 26 120.2000 70741.8828 22 120.3000 80689.9688 26 120.4000 76268.6094 24 120.5000 140378.4531 46 120.6000 136693.9844 45 120.7000 89164.2734 29 120.8000 149773.8594 49 120.9000 105560.1563 34 121.0000 128035.4609 42 121.1000 162116.8438 53 121.2000 125272.1016 41 121.3000 119561.1641 39 121.4000 67610.0938 21 148.4000 201356.4844 66 148.5000 510299.6875 170 148.6000 582331.0000 195 148.7000 565935.0625 189 148.8000 642940.6875 215 148.9000 770239.1875 258 149.0000 847613.1250 284 149.1000 1266906.3750 425 149.2000 505141.2813 169 149.3000 487455.8438 163 149.4000 576067.3750 193 149.5000 143878.6875 47 149.6000 71847.2109 23 149.7000 70189.2188 22 150.0000 66136.2891 21 150.2000 79216.1875 25 158.6000 75531.7188 24 158.7000 94875.2109 30 158.8000 93954.0703 30 158.9000 125087.8984 41 159.0000 103902.1563 34 159.1000 122140.3125 40 159.2000 72952.5859 23 176.4000 162853.7500 53 176.5000 308022.0000 102 176.6000 521721.5000 174 176.7000 530380.0000 177 176.8000 432557.2813 144 176.9000 551749.8750 184 177.0000 510483.7500 171 177.1000 511405.0000 171 177.2000 658599.6875 220 177.3000 999045.1875 335 177.4000 1071813.3750 360 177.5000 88427.3594 28 178.0000 69636.5625 22 178.3000 77373.9375 25 180.5000 115692.4844 37 180.6000 228253.1563 75 180.7000 239306.5781 79 180.8000 178696.9531 59 180.9000 202646.0313 67 181.0000 213699.4688 71 181.1000 176486.2969 58 181.2000 160643.0313 53 181.3000 145905.1719 48 181.4000 110718.4453 36 181.7000 135588.6406 44 190.4000 140562.6719 46 190.5000 107955.0859 35 190.6000 175749.3906 58 190.7000 160643.0625 53 190.8000 223279.1250 74 190.9000 230095.4219 76 191.0000 238201.2188 79 191.1000 229542.7188 76 191.2000 175565.1563 58 191.3000 113481.7969 37 191.4000 125272.1016 41 208.3000 225121.3594 74 208.4000 431820.3438 144 208.5000 1026678.6250 344 208.6000 1903583.3750 640 208.7000 1962350.3750 660 208.8000 1924400.8750 647 208.9000 2840176.5000 956 209.0000 1494975.3750 502 209.1000 1275012.0000 428 209.2000 1170188.7500 393 209.3000 1153793.0000 387 209.4000 880589.1250 295 209.5000 390554.2500 130 209.6000 238938.1406 79 209.7000 242622.6250 80 209.8000 169485.8125 56 209.9000 161011.5156 53 210.0000 210751.9063 70 210.1000 157695.4688 52 210.2000 152352.9844 50 210.3000 151063.4375 49 210.4000 138904.6563 45 226.3000 418003.5938 139 226.4000 1457577.5000 490 226.5000 2068832.0000 696 226.6000 2412225.2500 811 226.7000 2674191.0000 900 226.8000 2817517.0000 948 226.9000 2967659.2500 999 227.0000 2812174.5000 946 227.1000 2499915.5000 841 227.2000 2486651.2500 836 227.3000 2268346.0000 763 227.4000 1840026.2500 619 227.5000 740763.5000 248 227.6000 560040.0625 187 227.7000 403081.4063 134 227.8000 387238.2500 129 227.9000 361078.3750 120 228.0000 469586.1563 157 228.1000 369736.9375 123 228.2000 401054.9688 134 228.3000 414871.7500 138 228.4000 301942.6250 100 228.9000 72399.9063 23 229.1000 71478.7891 23 278.6000 76452.8203 24 370.4000 73873.7031 23 370.5000 85295.5547 27 370.6000 93585.6484 30 370.7000 95796.3047 31 370.8000 110718.4453 36 370.9000 166722.4375 55 371.0000 79768.8672 25 371.1000 75900.1563 24 371.2000 92664.5234 30 371.3000 77742.3984 25 388.3000 89164.2656 29 388.4000 264913.6563 88 388.5000 671126.8125 225 388.6000 714787.8750 239 388.7000 859587.6875 288 388.8000 915960.2500 307 388.9000 878378.6250 294 389.0000 862719.4375 289 389.1000 873772.9375 293 389.2000 2305191.0000 775 389.3000 801741.5000 269 389.4000 448953.1563 150 389.5000 182934.1250 60 389.6000 202093.3750 67 389.7000 136509.7656 44 389.8000 138720.4375 45 389.9000 149036.9531 49 390.0000 123429.8672 40 390.1000 174275.6250 57 390.2000 143326.0156 47 390.3000 124719.4375 41 390.4000 105560.1719 34 405.5000 87322.0313 28 405.6000 85664.0234 27 405.7000 151247.6563 49 405.8000 126377.4609 41 405.9000 141299.5625 46 406.0000 112192.2266 36 406.1000 178328.5156 59 406.2000 94322.5234 30 406.3000 186065.9063 61 406.4000 89901.1641 29 406.5000 89164.2656 29 406.6000 83269.1094 27 407.4000 77005.4922 24 429.9000 68715.4453 22 533.1000 71663.0156 23 550.6000 68162.7734 21 550.7000 81058.4297 26 550.8000 84006.0000 27 550.9000 73689.4844 23 551.0000 95059.4297 31 551.1000 73505.2500 23 551.2000 81426.8672 26 551.3000 264729.4063 88 614.9000 182013.0156 60 615.0000 182013.0000 60 776.2000 107770.8594 35 776.3000 198224.7188 65 776.4000 623781.3750 209 776.5000 999782.0625 335 776.6000 1157661.7500 389 776.7000 1326042.0000 445 776.8000 1375045.6250 462 776.9000 1234482.8750 414 777.0000 1293802.8750 434 777.1000 1254932.0000 421 777.2000 979333.0625 329 777.3000 772818.3125 259 777.4000 504404.4375 168 777.5000 376369.0000 125 777.6000 469401.9688 157 777.7000 510299.6250 170 777.8000 568514.3125 190 777.9000 467191.3125 156 778.0000 533511.8125 178 778.1000 417082.4063 139 778.2000 330865.7813 110 778.3000 251096.8594 83 778.4000 101507.2578 33 778.5000 129140.7891 42 778.6000 114218.7031 37 778.7000 135588.6406 44 778.8000 128588.1563 42 778.9000 121956.0781 40 779.0000 118455.8359 38 779.1000 153274.1406 50 779.2000 101323.0313 33 794.1000 79953.0781 25 794.4000 125824.7813 41 //