MassBank Record: CB000017



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

ACCESSION: CB000017
RECORD_TITLE: Glycoperine; 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: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Glycoperine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C19H21NO8 CH$EXACT_MASS: 391.38112000000007 CH$SMILES: COc1c2ccoc2nc2c(OC)c(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 CH$IUPAC: InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m1/s1 CH$LINK: CAS 55740-45-9 CH$LINK: PUBCHEM CID:391209 CH$LINK: INCHIKEY KJOKSAQCWDHTOL-LBSYMCQFSA-N
AC$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$SPLASH: splash10-0002-0094000000-73d29c345efd2608294d PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 100.4000 333091.3125 47 100.5000 469317.2188 66 100.6000 577541.1875 82 100.7000 752269.8125 107 100.8000 712537.2500 102 141.6000 225718.7656 31 141.7000 186648.4219 26 230.4000 485494.1250 69 230.5000 1243440.1250 178 230.6000 1324040.3750 190 230.7000 1384774.5000 199 230.8000 1598384.2500 230 230.9000 2004791.8750 289 231.0000 1430277.7500 206 231.1000 1499242.0000 216 231.2000 1413817.2500 203 231.3000 1267752.6250 182 231.4000 838640.9375 120 231.5000 374621.3125 53 231.6000 222123.9688 31 231.7000 234800.5313 32 231.8000 292980.3750 41 231.9000 293548.0000 41 232.0000 292696.5938 41 232.1000 283047.2188 39 232.2000 323441.9688 45 232.3000 261005.1250 36 232.4000 224488.9688 31 245.3000 186932.2500 26 245.4000 2793956.0000 403 245.5000 5614022.5000 811 245.6000 5970764.0000 863 245.7000 6289192.5000 909 245.8000 6486341.5000 937 245.9000 6908642.0000 999 246.0000 6378780.5000 922 246.1000 5913719.5000 854 246.2000 5885053.5000 850 246.3000 5359828.0000 774 246.4000 4599895.5000 664 246.5000 2140071.7500 308 246.6000 1730920.6250 249 246.7000 1570949.7500 226 246.8000 1429804.8750 205 246.9000 1498674.5000 215 247.0000 1696202.2500 244 247.1000 1631116.2500 235 247.2000 1600465.6250 230 247.3000 1471145.5000 211 247.4000 1261319.7500 181 247.5000 426557.4688 60 247.6000 276519.7188 39 247.7000 265924.3750 37 247.8000 241044.2344 33 247.9000 401298.8750 57 248.0000 262234.9375 36 248.1000 212096.2031 29 248.2000 185229.4375 25 248.3000 193365.1406 26 391.4000 1324702.7500 190 391.5000 2708247.2500 391 391.6000 3483978.5000 503 391.7000 3580093.2500 517 391.8000 3615852.7500 522 391.9000 3589458.7500 518 392.0000 3533170.5000 510 392.1000 3710264.7500 536 392.2000 3281909.5000 474 392.3000 2912207.7500 420 392.4000 1947274.1250 280 392.5000 1019234.8750 146 392.6000 1462158.3750 210 392.7000 1082334.0000 155 392.8000 941756.3750 135 392.9000 949513.6250 136 393.0000 1058589.1250 152 393.1000 1114214.6250 160 393.2000 1088861.5000 156 393.3000 1050453.3750 151 393.4000 490886.4063 70 393.5000 197054.6094 27 393.6000 200744.0625 28 393.7000 236692.5625 33 393.8000 184188.7969 25 393.9000 233192.2969 32 394.0000 285317.6563 40 394.1000 275762.9375 38 394.2000 243693.0625 34 394.3000 226002.5938 31 //