MassBank Record: CB000438



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

ACCESSION: CB000438
RECORD_TITLE: Vulgarin; 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: Sesquiterpenoids

CH$NAME: Vulgarin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.32425 CH$SMILES: C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21 CH$IUPAC: InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9?,11-,12+,14-,15+/m0/s1 CH$LINK: CAS 3162-56-9 CH$LINK: PUBCHEM CID:85062 CH$LINK: INCHIKEY NGPDZEACIWDCKX-HWGYWFPYSA-N
AC$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$SPLASH: splash10-0002-0190030000-5666ea477a498f6ecb5b PK$NUM_PEAK: 201 PK$PEAK: m/z int. rel.int. 118.6000 55286.0078 28 144.8000 83647.0078 44 148.6000 72787.2813 38 149.1000 105187.0703 55 149.2000 466341.0625 250 172.4000 86788.2500 45 172.5000 285405.0000 152 172.6000 474149.2813 254 172.7000 447493.5938 239 172.8000 485098.8125 260 172.9000 566681.5000 304 173.0000 392028.0625 210 173.1000 498651.0000 267 173.2000 366898.0313 196 173.3000 335126.5313 179 173.4000 375873.0000 201 173.5000 266018.9688 142 173.6000 73056.4844 38 173.7000 42451.7461 21 173.8000 75210.4922 39 173.9000 81313.5000 42 174.0000 72428.2578 37 174.1000 51426.7539 26 174.2000 86608.7500 45 174.3000 65786.7656 34 200.6000 48734.2578 25 200.7000 66235.4922 34 200.8000 96032.5000 50 200.9000 83647.0156 44 201.0000 118290.5156 62 201.1000 127086.0078 67 201.2000 112097.7656 59 201.3000 78172.2656 41 201.4000 105366.5156 55 201.5000 47567.5078 24 218.8000 46490.5039 24 218.9000 69466.5078 36 219.0000 53580.7539 27 219.1000 52862.7500 27 219.2000 72069.2578 37 220.7000 45503.2617 23 221.1000 59683.7734 31 228.5000 55285.9961 28 228.6000 121701.0156 64 228.7000 114072.2656 60 228.8000 76556.7578 40 228.9000 135612.2656 72 229.0000 115239.0156 61 229.1000 104648.4922 55 229.2000 95224.7500 50 229.3000 97199.2578 51 229.4000 107969.2656 57 246.4000 492996.7813 264 246.5000 1017944.5000 547 246.6000 1746445.6250 939 246.7000 1633898.6250 878 246.8000 1712429.8750 921 246.9000 1648528.0000 886 247.0000 1552046.6250 834 247.1000 1857196.8750 999 247.2000 1550431.1250 833 247.3000 1233344.5000 663 247.4000 1205881.0000 648 247.5000 717730.7500 385 247.6000 344729.7188 184 247.7000 288187.2813 154 247.8000 229131.7500 122 247.9000 229042.0000 122 248.0000 190090.5000 101 248.1000 246812.5000 131 248.2000 280648.2500 150 248.3000 220874.7500 117 248.4000 196642.2656 104 248.5000 165229.7656 87 248.6000 44246.7461 22 249.3000 43259.5000 22 264.4000 89929.5000 47 264.5000 246812.5313 131 264.6000 439326.2500 235 264.7000 527550.5625 283 264.8000 566232.7500 303 264.9000 564078.8125 302 265.0000 547744.3125 293 265.1000 623493.1875 334 265.2000 608684.4375 326 265.3000 518126.7188 277 265.4000 497304.7813 266 265.5000 265031.7813 141 265.6000 134086.5156 71 265.7000 71620.4844 37 265.8000 112097.7656 59 265.9000 109225.7656 57 266.0000 88762.7500 46 266.1000 140369.0156 74 266.2000 114700.5078 60 266.3000 78710.7656 41 266.4000 71530.7578 37 281.4000 74851.5000 39 281.5000 205886.5000 109 281.6000 401541.5313 215 281.7000 359807.7500 192 281.8000 428645.9688 229 281.9000 535448.5000 287 282.0000 426761.2188 228 282.1000 401451.7188 215 282.2000 388079.0625 207 282.3000 363667.0000 194 282.4000 322920.5313 172 282.5000 229221.5000 122 282.6000 106623.0078 56 282.7000 78800.5078 41 282.8000 76018.2500 39 282.9000 61119.7617 31 283.0000 80864.7578 42 283.1000 126547.5156 67 283.2000 76018.2500 39 283.3000 73415.5000 38 283.4000 65697.0078 34 283.5000 51247.2539 26 287.8000 55106.5117 28 287.9000 43080.0000 22 288.1000 72248.7500 37 288.3000 49721.5039 25 305.7000 52593.5078 27 305.9000 51157.5078 26 306.0000 70543.5000 36 306.1000 46670.0000 24 306.2000 53311.5000 27 311.0000 63363.5117 33 391.0000 48734.2539 25 492.6000 46131.4961 23 492.7000 62017.2578 32 492.8000 58876.0000 30 492.9000 72159.0000 37 493.0000 65158.5039 34 493.2000 62735.2539 32 493.3000 58158.0078 30 510.5000 41374.7539 21 510.6000 144856.5156 76 510.7000 174025.2500 92 510.8000 237568.2500 126 510.9000 246094.5000 131 511.0000 238196.5000 127 511.1000 230298.5156 123 511.2000 216028.2188 115 511.3000 150600.5156 80 511.4000 124483.2422 66 511.5000 76556.7578 40 511.6000 59594.0039 31 511.7000 90557.7578 47 511.8000 104379.2422 55 511.9000 88762.7578 46 512.0000 89121.7500 46 512.1000 104648.5078 55 512.2000 58696.5000 30 512.3000 69735.7578 36 512.4000 63632.7539 33 528.4000 73415.5078 38 528.5000 227246.9688 121 528.6000 532935.5625 285 528.7000 680933.2500 365 528.8000 724013.3125 388 528.9000 663162.6875 356 529.0000 621608.5000 333 529.1000 1176443.0000 632 529.2000 743578.6875 399 529.3000 501074.2813 268 529.4000 500086.9688 268 529.5000 192154.7500 102 529.6000 238735.0156 127 529.7000 239094.0000 127 529.8000 198796.2344 106 529.9000 204091.4844 108 530.0000 234516.7813 125 530.1000 207232.7656 110 530.2000 173666.2656 92 530.3000 204091.5313 108 530.4000 128252.7422 68 530.5000 115867.2500 61 530.6000 44516.0000 22 530.7000 64081.4961 33 530.8000 67222.7578 35 531.0000 51696.0039 26 531.2000 47657.2461 24 545.7000 73864.2344 38 545.8000 110213.0000 58 545.9000 65786.7500 34 546.0000 79518.5000 41 546.1000 77633.7344 40 546.2000 98994.2578 52 546.3000 61209.5039 31 546.4000 49003.5078 25 546.6000 51875.5039 26 546.7000 71800.0078 37 546.9000 95942.7500 50 547.0000 83198.2578 43 547.1000 78261.9922 41 547.2000 61478.7578 32 547.4000 49093.2461 25 547.5000 45413.5039 23 548.2000 43887.7500 22 //