MassBank Record: CB000430



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

ACCESSION: CB000430
RECORD_TITLE: Aucubin; 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$NAME: Aucubin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H22O9 CH$EXACT_MASS: 346.33719 CH$SMILES: OCC1=C[C@@H](O)[C@@H]2C=COC(OC3OC(CO)C(O)C(O)C3O)[C@H]12 CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9?,10+,11?,12?,13?,14?,15?/m0/s1 CH$LINK: CAS 479-98-1 CH$LINK: PUBCHEM CID:82585 CH$LINK: INCHIKEY RJWJHRPNHPHBRN-JKKFXBJFSA-N
AC$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$SPLASH: splash10-0f6t-0915002000-6e01b1a04427f58e8736 PK$NUM_PEAK: 319 PK$PEAK: m/z int. rel.int. 100.3000 32552.3301 39 100.4000 192747.1094 239 100.5000 182713.0938 227 100.6000 278503.1875 346 100.7000 295712.8438 368 100.8000 536646.6875 669 100.9000 800915.5000 999 101.0000 149869.1094 186 101.1000 106115.9609 131 101.2000 68196.5938 84 101.3000 147185.5313 182 101.4000 130617.7031 162 101.5000 39261.1563 48 101.7000 19718.0781 23 101.8000 20184.7793 24 101.9000 21059.8438 25 102.0000 27010.2676 32 102.1000 34535.8008 42 102.3000 31793.9375 38 102.4000 20068.1016 24 102.9000 26660.2344 32 103.0000 19659.7402 23 103.1000 24093.3887 29 103.3000 28060.3340 34 108.8000 36577.6133 44 114.4000 31560.5840 38 118.5000 98882.0469 122 118.6000 234691.7500 292 118.7000 312864.0313 389 118.8000 336374.0000 418 118.9000 227982.9375 283 119.0000 193855.5156 241 119.1000 114049.8047 141 119.2000 95206.7734 117 119.3000 36052.5859 44 119.5000 38269.4375 46 119.6000 55770.7109 68 119.7000 81322.4766 100 119.9000 55420.6953 68 120.0000 54137.2695 66 120.1000 38152.7578 46 120.2000 29460.4434 35 120.4000 51278.6914 63 120.5000 85756.1328 106 120.6000 114749.8750 142 120.7000 107924.3672 133 120.8000 108682.7656 134 120.9000 103782.4141 128 121.0000 102790.6797 127 121.1000 83889.3203 103 121.2000 96315.2109 119 121.3000 84414.3516 104 121.4000 71521.7734 88 121.5000 26543.5664 32 122.8000 20301.4531 24 123.1000 20126.4375 24 130.4000 47311.7031 58 130.5000 92756.6172 114 130.6000 140476.6719 174 130.7000 157219.5625 195 130.8000 150335.7188 186 130.9000 153077.5781 190 131.0000 198464.1563 246 131.1000 191171.9844 237 131.2000 186738.3438 232 131.3000 152844.2500 189 131.4000 116149.9609 144 131.5000 39902.8516 48 131.6000 19134.7031 22 133.3000 22226.5879 26 133.4000 20068.0996 24 141.5000 18668.0020 22 146.6000 36460.9336 44 146.7000 23159.9883 27 147.0000 20418.1250 24 148.4000 107749.3750 133 148.5000 217715.5938 270 148.6000 324298.1563 403 148.7000 329023.4688 409 148.8000 334623.8750 416 148.9000 348508.3125 434 149.0000 339407.6250 422 149.1000 318464.4063 396 149.2000 297521.2500 370 149.3000 244375.7813 304 149.4000 200155.9844 248 149.5000 116383.3203 144 149.6000 49295.1836 60 149.7000 24443.4180 29 149.8000 40427.8945 49 149.9000 32085.6289 39 150.1000 19251.3809 23 150.2000 21001.5020 25 150.3000 24968.4570 30 150.4000 25493.4863 30 166.4000 42761.3867 52 166.5000 98940.4063 122 166.6000 107340.9922 133 166.7000 108682.7734 134 166.8000 145727.0781 180 166.9000 154186.0156 191 167.0000 140476.7031 174 167.1000 139018.2500 172 167.2000 104832.4844 129 167.3000 126125.6875 156 167.4000 146660.4688 182 167.5000 70121.6797 86 190.7000 20709.8066 24 199.1000 20651.4746 24 207.0000 25901.8516 31 220.8000 47953.4609 58 220.9000 241984.0000 301 221.0000 44861.5781 55 221.1000 38677.8086 47 221.2000 44861.5508 55 221.3000 49878.6133 61 221.4000 322839.7188 402 221.5000 104132.4297 129 222.2000 32143.9688 39 223.0000 45094.8906 55 223.1000 68371.5469 84 225.3000 54837.2656 67 225.4000 86222.8203 106 225.8000 21526.5391 25 226.9000 24618.4277 29 238.5000 32318.9824 39 238.6000 37569.3555 45 239.7000 20476.4668 24 239.8000 25260.1406 30 267.0000 20009.7617 23 274.7000 23976.7109 28 292.6000 37919.3789 46 292.7000 30568.8477 37 292.8000 58395.8359 71 292.9000 58395.8359 71 293.0000 32435.6504 39 293.1000 38269.4023 46 293.2000 23393.3359 28 293.3000 29868.7969 36 293.4000 24560.0879 29 294.8000 18026.2930 21 295.2000 17909.6211 21 295.3000 21701.5527 26 295.4000 23918.3809 28 295.8000 22868.3008 27 296.8000 22226.5840 26 297.0000 31852.2754 38 297.2000 33019.0234 40 297.3000 26426.8867 31 297.4000 32785.6719 39 310.4000 99873.7969 123 310.5000 152610.9063 189 310.6000 109616.1953 135 310.7000 170812.1719 212 310.8000 136334.7813 169 310.9000 241517.2813 300 311.0000 180612.9063 224 311.1000 106990.9766 132 311.2000 159028.0625 197 311.3000 128050.8438 158 311.4000 191288.6563 237 311.5000 79105.6484 97 311.6000 104132.4453 129 311.7000 152669.2344 189 311.8000 21759.8965 26 311.9000 31152.2305 37 312.0000 27126.9453 32 312.4000 27243.6113 33 314.7000 22926.6348 27 315.0000 20534.7988 24 328.4000 48070.1016 59 328.5000 185454.9219 230 328.6000 225532.7656 280 328.7000 130500.9922 161 328.8000 111191.2656 137 328.9000 181604.6094 225 329.0000 237200.2344 295 329.1000 124550.5469 154 329.2000 88031.2813 108 329.3000 72046.8047 88 329.4000 67496.4922 83 329.5000 32960.6836 40 329.6000 23451.6738 28 329.7000 21759.8867 26 329.8000 24851.7734 30 330.0000 24035.0508 29 330.1000 17851.2754 21 346.4000 122567.0938 152 346.5000 114983.2031 142 346.6000 67904.8594 83 346.7000 100632.1797 124 346.8000 126184.0000 156 346.9000 114633.1641 142 347.0000 70763.3906 87 347.1000 85814.4453 106 347.2000 82197.5313 101 347.3000 60379.3086 74 347.4000 137734.8125 170 347.5000 24035.0488 29 347.7000 21468.1973 25 347.8000 38911.1133 47 363.4000 66446.4141 81 363.5000 134876.2969 167 363.6000 157919.6094 196 363.7000 182654.6719 227 363.8000 204472.9375 254 363.9000 236733.5625 294 364.0000 230724.7969 287 364.1000 231424.8750 287 364.2000 237375.2813 295 364.3000 175012.4844 217 364.4000 174545.7813 216 364.5000 74613.6563 92 364.6000 41011.2656 50 364.7000 45503.2500 55 364.8000 39611.1563 48 364.9000 46028.2852 56 365.0000 49411.8555 60 365.1000 63762.8828 78 365.2000 46611.6641 57 365.3000 53087.1211 65 365.4000 23918.3770 28 370.6000 21059.8438 25 388.3000 23510.0098 28 406.9000 17909.6094 21 407.0000 21818.2207 26 424.5000 22051.5723 26 424.6000 21234.8457 25 424.7000 21176.5078 25 424.8000 26543.5586 32 425.0000 23218.3242 27 425.1000 21176.5117 25 425.2000 27360.2852 33 441.6000 23510.0098 28 458.6000 32668.9980 39 458.7000 40952.9258 50 458.8000 29810.4590 36 458.9000 48828.4844 59 459.0000 49061.8359 60 459.1000 50520.2734 62 459.2000 30918.8711 37 459.3000 27651.9746 33 460.0000 23451.6738 28 476.5000 28527.0410 34 476.6000 34419.1172 41 476.7000 50636.9492 62 476.8000 34710.8086 42 476.9000 52912.1094 65 477.0000 54253.8750 66 477.1000 71638.4375 88 477.2000 63529.5313 78 477.3000 36635.9453 44 477.4000 31852.2754 38 478.0000 19251.3750 23 478.3000 20651.4766 24 621.1000 26601.8984 32 656.7000 20418.1250 24 656.8000 18201.2969 21 656.9000 25201.7988 30 674.5000 22109.9121 26 674.6000 71405.1016 88 674.7000 49820.2227 61 674.8000 37511.0117 45 675.0000 37802.6992 46 675.1000 34710.8086 42 675.2000 23801.6992 28 675.3000 21001.5000 25 676.3000 18201.2988 21 692.4000 40602.8945 49 692.5000 112533.0313 139 692.6000 167428.6406 208 692.7000 141643.4531 175 692.8000 243850.7656 303 692.9000 208031.5156 258 693.0000 212756.8594 264 693.1000 237433.5781 295 693.2000 202139.4375 251 693.3000 226232.8125 281 693.4000 191521.9844 238 693.5000 56004.0039 68 693.6000 58804.1992 72 693.7000 71405.1016 88 693.8000 115624.9297 143 693.9000 141410.0938 175 694.0000 61021.0195 75 694.1000 78405.5938 96 694.2000 50403.5977 61 694.3000 41711.3086 51 694.4000 27710.3145 33 694.7000 23801.6992 28 694.8000 18201.2988 21 694.9000 17909.6113 21 695.0000 19601.3984 23 695.1000 17909.6113 21 709.5000 38619.4219 47 709.6000 122625.4297 152 709.7000 172153.9375 213 709.8000 99932.1250 123 709.9000 113933.1406 141 710.0000 82255.8828 101 710.1000 84531.0234 104 710.2000 73621.9219 90 710.3000 103840.7344 128 710.4000 40019.5313 48 710.5000 34419.1172 41 710.6000 31910.6113 38 710.7000 44744.8594 54 710.8000 45619.9180 55 710.9000 40602.9023 49 711.0000 33019.0195 40 711.1000 35819.2188 43 711.2000 42003.0000 51 711.3000 19309.7109 23 711.7000 18201.2988 21 712.0000 23510.0098 28 745.6000 21001.5000 25 745.9000 19601.3984 23 746.1000 18201.2988 21 1056.1000 28002.0020 33 //