ACCESSION: MSBNK-RIKEN_NPDepo-CB000237
RECORD_TITLE: Isoimperatorin; 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$NAME: Isoimperatorin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C16H14O4
CH$EXACT_MASS: 270.2876
CH$SMILES: CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
CH$IUPAC: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
CH$LINK: CAS
482-45-1
CH$LINK: CHEMSPIDER
61393
CH$LINK: INCHIKEY
IGWDEVSBEKYORK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60197460
CH$LINK: PUBCHEM
CID:68081
AC$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$SPLASH: splash10-0udi-0090000000-14e728f9b86326e67ea4
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
130.9000 235900.5781 21
131.2000 239807.8438 21
137.3000 307045.1563 28
141.9000 319906.5938 29
142.0000 724795.9375 68
142.1000 865457.3125 81
142.2000 1127406.1250 107
142.3000 791382.1250 74
142.4000 922275.3125 87
142.5000 380469.0625 35
146.4000 316324.9063 29
146.5000 633301.0625 59
146.6000 746937.0000 70
146.7000 953044.8125 90
146.8000 1071890.5000 101
146.9000 840711.1875 79
147.0000 1001397.1250 95
147.1000 1085403.1250 103
147.2000 897529.1875 85
147.3000 844130.0625 79
147.4000 679699.6875 64
158.9000 236714.5938 21
159.0000 236389.0000 21
174.4000 533340.4375 50
174.5000 801964.2500 75
174.6000 1006281.2500 95
174.7000 962487.3750 91
174.8000 816779.2500 77
174.9000 753774.7500 71
175.0000 914460.8750 86
175.1000 753774.7500 71
175.2000 749216.3750 70
175.3000 391539.5938 36
175.4000 334233.1563 31
202.3000 1885739.5000 179
202.4000 8473861.0000 811
202.5000 9935336.0000 951
202.6000 10428954.0000 999
202.7000 10294479.0000 986
202.8000 9858170.0000 944
202.9000 10095699.0000 967
203.0000 9798909.0000 938
203.1000 9765210.0000 935
203.2000 8965037.0000 858
203.3000 9015016.0000 863
203.4000 6817185.5000 652
203.5000 3451735.0000 329
203.6000 2982213.5000 284
203.7000 2939884.2500 280
203.8000 3087220.7500 295
203.9000 3039031.2500 290
204.0000 3288281.5000 314
204.1000 3078266.2500 294
204.2000 3062149.2500 292
204.3000 2562671.7500 244
204.4000 2064007.8750 196
204.5000 716493.0000 67
204.6000 526828.3125 49
204.7000 384050.6563 35
204.8000 425890.8750 39
204.9000 525688.6875 49
205.0000 398540.1563 37
205.1000 295323.4063 27
205.2000 359141.9375 33
205.3000 376399.0000 35
214.6000 334070.3750 31
214.7000 345629.2813 32
214.8000 288974.1563 26
214.9000 250227.1719 22
215.0000 250878.3750 23
215.1000 241761.4844 22
228.9000 257390.4844 23
270.4000 2877694.0000 274
270.5000 5295146.0000 506
270.6000 6609774.5000 632
270.7000 7038922.5000 673
270.8000 6989919.0000 669
270.9000 6586493.0000 630
271.0000 7408645.5000 709
271.1000 6720480.0000 643
271.2000 6856094.5000 656
271.3000 5929097.5000 567
271.4000 4910118.0000 469
271.5000 2930279.0000 279
271.6000 2512040.2500 239
271.7000 2089405.1250 199
271.8000 2200273.5000 209
271.9000 2177318.5000 207
272.0000 2118547.0000 202
272.1000 2351516.7500 224
272.2000 2117081.7500 202
272.3000 1653583.2500 157
272.4000 1346375.2500 128
272.5000 700375.5625 66
272.6000 435496.1563 40
272.7000 347745.7500 32
272.8000 397888.8750 37
272.9000 369398.5000 34
273.0000 284904.0625 26
273.2000 266995.8438 24
273.3000 273507.9375 25
287.4000 539364.1875 50
287.5000 856502.9375 81
287.6000 1530504.7500 145
287.7000 1830712.1250 174
287.8000 1969745.5000 187
287.9000 1891600.3750 180
288.0000 1801733.2500 171
288.1000 1716424.7500 163
288.2000 1559809.0000 148
288.3000 1472872.7500 140
288.4000 1008560.4375 95
288.5000 635417.5000 59
288.6000 378678.2500 35
288.7000 279206.0313 25
288.8000 384376.2813 35
288.9000 273670.7188 25
289.0000 328535.0938 30
289.1000 427518.8750 39
289.2000 331465.5313 30
289.3000 366305.2188 34
311.6000 375747.8125 35
311.7000 362072.3750 33
311.8000 466103.0625 43
311.9000 376887.4063 35
312.0000 479778.5313 45
312.1000 593251.7500 55
312.2000 270903.0938 24
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