ACCESSION: MSBNK-RIKEN_NPDepo-CB000228
RECORD_TITLE: Tavicone; 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$NAME: Tavicone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₃H₂₆O₄
CH$EXACT_MASS: 366.4613
CH$SMILES: CC1=CCC2C(C)(C)C(=O)CC2(C)C1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3
CH$LINK: CAS 27273-09-2
CH$LINK: INCHIKEY BUPDBEMKWPDILI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3694933

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$SPLASH: splash10-014i-0109000100-46c458b90cc5872bc948
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  141.9000 153084.4688 25
  142.3000 219074.4688 36
  145.0000 152260.8594 25
  145.1000 149172.4063 24
  162.4000 268180.8750 45
  162.5000 455856.1250 77
  162.6000 643943.0625 110
  162.7000 632824.5000 108
  162.8000 597616.1250 102
  162.9000 611926.1250 104
  163.0000 635398.2500 108
  163.1000 658047.0000 112
  163.2000 537288.3750 91
  163.3000 417147.4375 70
  163.4000 326964.4688 55
  186.5000 238943.5000 40
  186.6000 404896.5313 68
  186.7000 485608.1563 82
  186.8000 481490.2500 81
  186.9000 519787.0313 88
  187.0000 584232.8125 99
  187.1000 433207.4063 73
  187.2000 448649.6875 76
  187.3000 400366.7500 68
  187.4000 383895.0313 65
  187.5000 807219.3750 138
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  348.8000 141863.0625 23
  349.1000 138362.8125 22
  366.3000 347966.0000 58
  366.4000 1192864.6250 204
  366.5000 2864027.5000 492
  366.6000 3916676.2500 674
  366.7000 4289761.5000 738
  366.8000 4302630.0000 740
  366.9000 4289452.5000 738
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  732.5000 429501.1875 73
  732.6000 575791.0625 98
  732.7000 876092.0625 150
  732.8000 795483.1875 136
  732.9000 896578.7500 153
  733.0000 950832.6875 162
  733.1000 850766.5000 145
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  733.3000 767378.3125 131
  733.4000 536670.6250 91
  733.5000 291241.3438 49
  733.6000 380909.5000 64
  733.7000 465533.2500 79
  733.8000 426515.7500 72
  733.9000 482725.6250 82
  734.0000 445458.2188 75
  734.1000 405720.1250 68
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  734.3000 352392.7813 59
  734.4000 252120.9531 42
  734.8000 135686.1563 22
  735.1000 127862.0547 21
  749.7000 148451.7813 24
  749.8000 184586.7031 30
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  750.0000 179645.1719 29
  750.1000 187675.1563 31
  750.2000 168012.0000 27
  750.3000 145775.1250 24
  750.4000 128376.7969 21
//