MassBank Record: CB000236



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

ACCESSION: CB000236
RECORD_TITLE: Meranzin; 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, Coumarins

CH$NAME: Meranzin CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C15H16O4 CH$EXACT_MASS: 260.29237 CH$SMILES: COc1ccc2ccc(=O)oc2c1CC1OC1(C)C CH$IUPAC: InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3 CH$LINK: CAS 489-53-2 CH$LINK: PUBCHEM CID:3045741 1411306 CH$LINK: INCHIKEY LSZONYLDFHGRDP-UHFFFAOYSA-N
AC$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$SPLASH: splash10-000i-0940000000-d452b367d38b51ac55a5 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 102.5000 382924.6875 36 102.6000 536053.8125 51 102.7000 699995.8125 67 102.8000 626951.7500 60 102.9000 680568.0625 65 103.0000 649689.8750 62 103.1000 639107.6875 61 103.2000 573376.3125 55 103.3000 488230.6563 46 103.4000 455018.9688 43 130.4000 1791666.8750 175 130.5000 3385393.2500 331 130.6000 4123607.0000 404 130.7000 4342277.5000 425 130.8000 4421521.0000 433 130.9000 4422784.0000 433 131.0000 4387672.5000 430 131.1000 4148570.0000 406 131.2000 3873922.0000 379 131.3000 3513369.2500 344 131.4000 3072772.0000 300 131.5000 1406435.8750 137 131.6000 621172.2500 60 131.7000 560189.3125 54 131.8000 592966.7500 57 131.9000 648726.6875 62 132.0000 657178.7500 63 132.1000 555888.5625 53 132.2000 534371.5625 51 132.3000 474623.1250 45 132.4000 415770.0000 39 132.5000 268840.9063 25 158.4000 331736.9063 31 158.5000 500861.3750 48 158.6000 662876.9375 64 158.7000 775671.7500 75 158.8000 786308.1250 76 158.9000 718283.9375 69 159.0000 711269.8125 68 159.1000 638632.8125 61 159.2000 612394.5625 59 159.3000 494688.4688 47 159.4000 428346.5625 41 160.4000 353145.3750 33 160.5000 545008.0000 52 160.6000 602599.3125 58 160.7000 648550.2500 62 160.8000 638565.0625 61 160.9000 597091.1250 57 161.0000 585545.6875 56 161.1000 639202.6875 61 161.2000 616437.4375 59 161.3000 443622.7813 42 161.4000 423394.6250 40 188.2000 389599.5313 37 188.3000 3163819.0000 309 188.4000 7834699.0000 768 188.5000 9479559.0000 930 188.6000 9951740.0000 977 188.7000 10175364.0000 999 188.8000 10009954.0000 982 188.9000 10023282.0000 984 189.0000 9759729.0000 958 189.1000 9235384.0000 906 189.2000 9061483.0000 889 189.3000 8563715.0000 840 189.4000 7686332.5000 754 189.5000 4182174.5000 410 189.6000 3072703.7500 300 189.7000 2865524.5000 280 189.8000 2865022.2500 280 189.9000 2985781.2500 292 190.0000 2804215.7500 274 190.1000 2713766.0000 265 190.2000 2527994.7500 247 190.3000 2211669.7500 216 190.4000 1754412.1250 171 190.5000 697906.5000 67 190.6000 457257.5000 43 190.7000 398146.6563 38 190.8000 392543.5625 37 190.9000 366440.9375 35 191.0000 354963.3750 33 191.1000 370266.7813 35 191.2000 354447.8125 33 191.3000 314235.6250 29 191.4000 292555.8125 27 202.9000 240282.6719 22 218.5000 225833.9531 21 218.6000 302866.6250 28 218.7000 280711.8750 26 218.8000 333188.5313 31 218.9000 300465.2813 28 219.0000 306258.3438 29 219.1000 286410.0000 27 219.2000 276967.4375 26 219.3000 284985.4688 27 219.4000 268759.5313 25 244.3000 834579.0000 81 244.4000 4126999.0000 404 244.5000 6779387.0000 665 244.6000 7540475.0000 740 244.7000 7649281.5000 750 244.8000 7854494.5000 770 244.9000 7577011.0000 743 245.0000 7396585.5000 725 245.1000 7412391.0000 727 245.2000 7093352.0000 696 245.3000 6949842.0000 682 245.4000 6461584.0000 634 245.5000 3833709.7500 375 245.6000 3054144.7500 299 245.7000 2612963.7500 255 245.8000 2374051.5000 232 245.9000 2775522.0000 271 246.0000 2520573.5000 246 246.1000 2130485.5000 208 246.2000 1931012.0000 188 246.3000 1760978.6250 172 246.4000 1666594.0000 162 246.5000 739733.1250 71 246.6000 499898.0938 48 246.7000 392801.3438 37 246.8000 323216.9063 30 246.9000 310708.2500 29 247.0000 331709.7813 31 247.1000 292270.8750 27 247.2000 307316.5313 29 247.3000 324831.3438 30 247.4000 261284.1563 24 //