ACCESSION: MSBNK-RIKEN_NPDepo-CB000250
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Auraptene
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C19H22O3
CH$EXACT_MASS: 298.3854
CH$SMILES: CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
CH$LINK: CAS
495-02-3
CH$LINK: CHEMSPIDER
1267148
CH$LINK: INCHIKEY
RSDDHGSKLOSQFK-RVDMUPIBSA-N
CH$LINK: COMPTOX
DTXSID80897576
CH$LINK: PUBCHEM
CID:1550607
AC$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$SPLASH: splash10-03di-0930000000-879e7084ad0e5ebd82f3
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
106.5000 351281.5000 42
106.6000 480162.5313 58
106.7000 522524.5000 63
106.8000 511216.0000 62
106.9000 562194.0000 68
107.0000 575656.5000 70
107.1000 562194.0000 68
107.2000 522345.0000 63
107.3000 446416.4688 54
107.4000 354333.0000 42
118.4000 191885.4844 22
118.5000 509062.0000 61
118.6000 642251.0000 78
118.7000 724462.0625 88
118.8000 727872.5625 89
118.9000 693049.4375 84
119.0000 722667.0000 88
119.1000 704896.5000 86
119.2000 674740.4375 82
119.3000 591632.0000 72
119.4000 534371.5000 65
119.5000 222939.0000 26
136.5000 727154.5000 88
136.6000 1620167.1250 199
136.7000 1958524.3750 241
136.8000 2193490.0000 270
136.9000 2152205.0000 265
137.0000 2184514.7500 269
137.1000 2146281.5000 264
137.2000 1927829.8750 237
137.3000 1824258.5000 224
137.4000 1585882.3750 195
137.5000 1399202.5000 172
137.6000 545680.0000 66
137.7000 247530.5000 29
137.8000 253992.4844 30
137.9000 268532.0000 32
138.0000 271583.5000 32
138.1000 283610.0000 34
138.2000 276789.0000 33
138.3000 233350.0000 27
138.4000 221682.5000 26
162.3000 359179.5313 43
162.4000 4874861.0000 602
162.5000 6870542.0000 849
162.6000 7339036.5000 906
162.7000 7763375.5000 959
162.8000 8082885.5000 999
162.9000 7872870.0000 973
163.0000 7614210.5000 941
163.1000 7476893.5000 924
163.2000 7365423.5000 910
163.3000 6755661.5000 834
163.4000 5200474.0000 642
163.5000 2497563.0000 307
163.6000 1922983.6250 236
163.7000 1803257.0000 222
163.8000 1971089.5000 242
163.9000 1859620.2500 229
164.0000 1817078.6250 223
164.1000 1838618.7500 226
164.2000 1614423.0000 198
164.3000 1440667.0000 177
164.4000 1203547.5000 147
164.5000 405311.0000 49
164.6000 280020.0000 33
164.7000 280917.5000 33
164.8000 298688.0000 35
164.9000 273737.5313 32
165.0000 251120.5156 30
165.1000 235324.4844 28
165.2000 229400.9844 27
165.3000 201399.0000 23
188.4000 180936.0000 21
188.5000 343563.0000 41
188.6000 378027.0000 45
188.7000 426492.0000 51
188.8000 458801.9688 55
188.9000 411413.9375 49
189.0000 409977.9688 49
189.1000 442108.5313 53
189.2000 411773.0625 49
189.3000 287379.5313 34
189.4000 233350.0000 27
202.5000 315561.0000 38
202.6000 417516.9688 50
202.7000 466520.5000 56
202.8000 430620.4688 52
202.9000 465982.0313 56
203.0000 459699.4688 55
203.1000 420029.9688 50
203.2000 399566.9688 48
203.3000 360436.0000 43
203.4000 342126.9688 41
298.4000 997301.8750 122
298.5000 2383760.0000 293
298.6000 3446938.5000 425
298.7000 3810425.7500 470
298.8000 3823709.2500 472
298.9000 3855301.2500 475
299.0000 3864814.2500 477
299.1000 3765730.2500 464
299.2000 3574024.5000 441
299.3000 3285209.0000 405
299.4000 3122582.2500 385
299.5000 1976115.3750 243
299.6000 1208214.5000 148
299.7000 1171417.0000 143
299.8000 1100514.5000 135
299.9000 1217548.5000 149
300.0000 1192059.6250 146
300.1000 1103745.3750 135
300.2000 1075923.0000 132
300.3000 907193.0000 111
300.4000 843470.5000 103
300.5000 448211.5313 54
300.6000 245376.5000 29
300.7000 186500.4844 22
596.7000 313586.5000 37
596.8000 258300.5000 30
596.9000 250222.9844 29
597.0000 255428.5000 30
597.1000 255607.9531 30
597.2000 253095.0000 30
597.3000 231016.4844 27
597.4000 203552.9844 24
//
