MassBank Record: MSBNK-RIKEN_NPDepo-CB000106
ACCESSION: MSBNK-RIKEN_NPDepo-CB000106
RECORD_TITLE: Papaveraldine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids
CH$NAME: Papaveraldine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H21NO5
CH$EXACT_MASS: 355.3941
CH$SMILES: COc1ccc(C(=O)C2=NCCc3cc(OC)c(OC)cc32)cc1OC
CH$IUPAC: InChI=1S/C20H21NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-6,9-11H,7-8H2,1-4H3
CH$LINK: CAS
522-57-6
CH$LINK: CHEMSPIDER
87524
CH$LINK: INCHIKEY
BSYFCWAPBDZVAX-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:1279125
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: splash10-0a4i-0309000000-c8a843edc16ab2a089db
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
100.4000 467633.3125 70
100.5000 690249.2500 104
100.6000 907544.8750 137
100.7000 817471.6875 123
100.8000 806457.4375 122
100.9000 780602.3125 118
101.0000 606710.0000 91
101.1000 499368.9063 75
101.2000 257151.7813 38
101.3000 204974.6094 30
101.4000 167825.2344 24
141.7000 193960.4844 28
141.8000 403975.5000 60
141.9000 501235.7813 75
142.0000 448405.3750 67
142.1000 470900.1875 70
142.2000 391467.9063 58
142.3000 370466.4063 55
142.4000 307555.2500 45
164.4000 173799.0625 25
164.5000 335183.9063 50
164.6000 387361.0313 58
164.7000 320062.8438 47
164.8000 297101.1875 44
164.9000 353291.9063 52
165.0000 360105.7188 53
165.1000 308208.6563 46
165.2000 301394.8438 44
165.3000 222242.5156 32
165.4000 170065.4844 24
174.4000 210855.0469 31
174.5000 379147.0313 56
174.6000 400335.2188 60
174.7000 483687.8438 72
174.8000 542492.0625 81
174.9000 433937.5938 65
175.0000 396694.9688 59
175.1000 421150.0000 63
175.2000 336303.9688 50
175.3000 320342.8438 47
175.4000 193960.5156 28
189.4000 1099078.5000 166
189.5000 1715029.1250 260
189.6000 1707562.1250 259
189.7000 1906562.5000 289
189.8000 1946232.3750 295
189.9000 1971434.1250 299
190.0000 1820223.2500 276
190.1000 1916643.5000 291
190.2000 2060107.0000 313
190.3000 1592846.8750 241
190.4000 1387685.5000 210
190.5000 584588.4375 88
190.6000 343304.4688 51
190.7000 291687.4375 43
190.8000 288607.2813 43
190.9000 300181.3750 44
191.0000 313715.7500 46
191.1000 284126.9375 42
191.2000 251551.2969 37
191.3000 243524.0469 36
191.4000 222802.5625 32
309.5000 158958.0156 23
309.6000 189106.8438 27
309.7000 220935.7813 32
309.8000 187986.7656 27
309.9000 258085.0625 38
310.0000 179119.4531 26
310.1000 240257.1250 35
310.2000 174732.4531 25
310.3000 173519.0469 25
323.6000 149810.6875 21
323.8000 165678.4844 24
323.9000 220842.4063 32
324.0000 171465.5781 25
324.1000 178466.0781 26
324.3000 177159.3281 26
324.4000 372706.5938 55
324.5000 627338.1250 94
324.6000 782282.4375 118
324.7000 946560.8750 143
324.8000 877582.6875 132
324.9000 763987.8125 115
325.0000 678488.3125 102
325.1000 689129.3125 104
325.2000 631071.5625 95
325.3000 512996.6250 77
325.4000 494142.0000 74
325.5000 308395.3438 46
325.6000 211415.0781 31
325.7000 227562.9063 33
325.8000 183133.0469 26
325.9000 210388.3594 31
326.0000 199187.5469 29
326.1000 157837.9219 23
326.2000 179679.5000 26
326.3000 424510.3125 63
326.4000 368693.0000 55
327.5000 192373.7188 28
327.6000 273299.5313 40
327.7000 264712.2188 39
327.8000 296261.1875 44
327.9000 277873.1875 41
328.0000 511969.9063 77
328.1000 238577.0156 35
328.2000 236150.1719 35
328.3000 204321.2656 30
328.4000 153824.2969 22
355.2000 179026.1406 26
355.3000 1480278.8750 224
355.4000 3202868.5000 487
355.5000 5105604.0000 777
355.6000 5878366.0000 895
355.7000 6224937.5000 948
355.8000 6360094.0000 969
355.9000 6555361.0000 999
356.0000 6145038.5000 936
356.1000 5997934.0000 913
356.2000 6089127.5000 927
356.3000 5590319.0000 851
356.4000 5102337.0000 777
356.5000 3180000.2500 484
356.6000 2535207.7500 385
356.7000 2412652.2500 367
356.8000 2304284.2500 350
356.9000 2082601.8750 316
357.0000 2278149.2500 346
357.1000 2154007.2500 327
357.2000 2125725.2500 323
357.3000 1874640.6250 284
357.4000 1455544.0000 221
357.5000 675688.1250 102
357.6000 544638.8750 82
357.7000 449432.0000 67
357.8000 470806.9375 70
357.9000 406215.6563 60
358.0000 459606.0938 69
358.1000 452232.2188 67
358.2000 398655.0938 59
358.3000 376533.5625 56
358.4000 343864.5313 51
358.5000 157091.2188 22
//