ACCESSION: MSBNK-RIKEN_NPDepo-CB000255
RECORD_TITLE: Galbanic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids
CH$NAME: Galbanic acid
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C24H30O5
CH$EXACT_MASS: 398.5037
CH$SMILES: CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O
CH$IUPAC: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
CH$LINK: CAS
3566-55-0
CH$LINK: CHEMSPIDER
2300953
CH$LINK: INCHIKEY
CVWWNYPTZYQCSE-YFBXQHAESA-N
CH$LINK: PUBCHEM
CID:7082474
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: splash10-0002-0629300200-8b0990d6338cbb31fe12
PK$NUM_PEAK: 235
PK$PEAK: m/z int. rel.int.
106.6000 99173.7578 24
108.7000 205814.7031 51
108.8000 427263.8438 107
108.9000 274186.1875 68
109.0000 92173.2578 22
109.5000 89139.7031 21
118.4000 134876.2813 33
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122.5000 99407.1094 24
122.8000 118075.0781 28
133.1000 122742.1094 30
148.9000 114574.8984 28
149.3000 89139.7266 21
152.5000 93340.0078 22
152.7000 141176.7344 34
152.8000 103607.4063 25
152.9000 118775.1328 29
153.0000 110841.2500 27
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153.3000 135109.6406 33
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160.8000 93340.0078 22
162.4000 686048.9375 172
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163.3000 1152282.2500 291
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163.8000 150744.1094 37
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236.4000 198580.8281 49
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238.5000 113408.0781 27
380.6000 108274.3984 26
380.7000 174779.1406 43
380.8000 116208.2969 28
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381.2000 235916.8281 58
381.3000 125075.6094 30
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398.3000 317122.6563 79
398.4000 1148782.0000 290
398.5000 2203757.2500 557
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398.8000 3665228.2500 928
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399.0000 3606890.7500 913
399.1000 3699297.0000 937
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399.3000 3943381.5000 999
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399.8000 1261956.8750 319
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400.3000 1221820.5000 308
400.4000 1134781.0000 286
400.5000 445931.8438 112
400.6000 396694.9375 99
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400.8000 342791.1563 85
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401.4000 169412.0938 41
415.5000 132776.1406 32
415.6000 211881.7969 52
415.7000 208614.9219 51
415.8000 238250.3281 59
415.9000 314789.1563 78
416.0000 200914.3594 49
416.1000 230316.4375 57
416.2000 189713.5469 47
416.3000 223549.3281 55
416.4000 213048.5469 53
416.5000 93806.6953 22
416.6000 115274.8906 28
416.7000 135109.6406 33
416.8000 121108.6406 29
417.0000 133476.1875 32
417.1000 105007.5078 25
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417.3000 92406.6016 22
439.5000 116208.2969 28
439.6000 122975.4297 30
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440.4000 165211.7813 40
440.5000 88906.3438 21
796.4000 111541.2891 27
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815.3000 96840.2500 23
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