ACCESSION: MSBNK-RIKEN_NPDepo-CB000257
RECORD_TITLE: Ferocaulicin; 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$NAME: Ferocaulicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₆H₃₀O₆
CH$EXACT_MASS: 438.5254
CH$SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C(=O)C=C(C)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C
CH$IUPAC: InChI=1S/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22+,24+,26+/m0/s1
CH$LINK: INCHIKEY TXEAVXYHQMQTHQ-SKIBMGEXSA-N

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$SPLASH: splash10-004i-0339300000-04e752c9c77ad4b0c36a
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
  101.1000 144677.0156 46
  101.2000 93340.0078 29
  110.9000 140009.9844 45
  111.0000 134467.9531 43
  111.2000 87506.2422 27
  111.3000 89256.3750 28
  118.8000 81672.5078 26
  119.1000 93340.0000 29
  119.2000 99465.4453 31
  119.3000 96840.2578 31
  120.5000 102965.7031 33
  120.6000 70588.3750 22
  120.7000 70296.6953 22
  120.8000 69713.3125 22
  121.2000 76422.1250 24
  121.3000 100340.5078 32
  121.4000 95965.1875 30
  122.6000 76422.1328 24
  122.7000 69713.3125 22
  122.8000 120758.6250 38
  122.9000 87506.2422 27
  123.2000 73505.2500 23
  132.6000 84881.0625 27
  132.7000 100340.5000 32
  132.8000 133301.1875 43
  133.1000 74963.6953 23
  133.2000 68546.5625 21
  133.3000 100923.8750 32
  133.4000 71463.4297 22
  134.4000 68838.2422 21
  134.5000 92173.2500 29
  134.6000 181137.9375 58
  134.7000 311230.5938 102
  134.8000 115216.5625 37
  134.9000 186388.2969 60
  135.0000 146427.1406 47
  135.1000 135926.3594 43
  135.2000 169178.7500 54
  135.3000 176762.6094 57
  135.4000 140301.6719 45
  146.5000 72630.1875 23
  146.6000 99757.1172 32
  146.7000 112883.0781 36
  146.8000 107632.6953 34
  146.9000 84881.0625 27
  147.0000 80214.0703 25
  147.1000 72921.8672 23
  148.4000 90423.1094 28
  149.2000 85172.7500 27
  160.7000 115216.5781 37
  161.0000 90131.4375 28
  162.4000 101507.2422 32
  162.5000 139718.3281 45
  162.6000 198639.1719 64
  162.7000 213515.2500 69
  162.8000 153135.9375 49
  162.9000 178221.0469 57
  163.0000 193097.1250 62
  163.1000 140885.0625 45
  163.2000 109091.1406 35
  163.3000 78463.9375 24
  163.4000 78172.2500 24
  172.7000 217598.8906 71
  172.8000 174137.4375 56
  174.6000 118716.8125 38
  174.8000 117258.3750 37
  175.0000 117841.7500 37
  175.1000 99465.4375 31
  175.4000 87506.2422 27
  188.5000 149927.3594 48
  188.6000 322023.0000 105
  188.7000 236558.5938 77
  188.8000 323773.1250 106
  188.9000 285562.0625 93
  189.0000 280895.0938 91
  189.1000 302479.9375 99
  189.2000 221390.8281 72
  189.3000 298104.5938 97
  189.4000 309480.4375 101
  189.5000 207973.1875 67
  189.6000 70296.6875 22
  189.9000 72921.8672 23
  190.0000 71463.4297 22
  198.6000 142343.4844 46
  198.7000 166261.8594 54
  198.8000 243559.0625 79
  198.9000 235683.5000 76
  199.0000 205348.0000 66
  199.1000 154594.3750 50
  199.2000 242975.6875 79
  199.3000 187263.3750 60
  199.4000 323481.4375 106
  199.5000 119883.5625 38
  200.5000 72630.1875 23
  216.4000 209139.9375 68
  216.5000 731260.5625 241
  216.6000 1143706.8750 377
  216.7000 1404475.3750 463
  216.8000 1624408.0000 536
  216.9000 1529609.1250 505
  217.0000 1375014.8750 454
  217.1000 1382890.3750 456
  217.2000 1288092.0000 425
  217.3000 1309968.7500 432
  217.4000 1306468.5000 431
  217.5000 976861.5000 322
  217.6000 298688.0000 97
  217.7000 224891.0625 73
  217.8000 259893.5781 85
  217.9000 266019.0313 87
  218.0000 273019.5000 89
  218.1000 189013.5000 61
  218.2000 295187.7500 96
  218.3000 197180.7344 64
  218.4000 227224.5781 74
  218.5000 205931.3594 67
  218.6000 66796.4375 21
  282.6000 73796.9375 23
  282.9000 74672.0000 23
  360.6000 101798.9375 32
  360.7000 195138.9219 63
  360.8000 142926.8906 46
  361.0000 83130.9453 26
  361.1000 95965.1875 30
  361.2000 109091.1328 35
  361.3000 103257.3750 33
  361.4000 90423.1172 28
  378.3000 367817.9375 120
  378.4000 1313177.2500 433
  378.5000 2248035.5000 742
  378.6000 2431507.0000 803
  378.7000 2635105.0000 871
  378.8000 2801950.7500 926
  378.9000 3021590.7500 999
  379.0000 2828493.5000 935
  379.1000 2904040.7500 960
  379.2000 2709485.5000 895
  379.3000 2376670.0000 785
  379.4000 2261453.2500 747
  379.5000 1015072.5000 334
  379.6000 680798.6875 224
  379.7000 974236.2500 321
  379.8000 936025.2500 308
  379.9000 840060.0000 277
  380.0000 821975.3125 271
  380.1000 910648.3750 300
  380.2000 889063.5000 293
  380.3000 737969.4375 243
  380.4000 542830.4375 178
  380.5000 292270.8750 95
  380.6000 147010.5000 47
  380.7000 158678.0156 51
  380.8000 87506.2422 27
  380.9000 133884.5781 43
  381.0000 251726.3125 82
  381.1000 190471.9375 62
  381.2000 86047.8047 27
  381.3000 79339.0078 25
  419.8000 82839.2578 26
  420.0000 70005.0000 22
  438.4000 289645.7188 94
  438.5000 595334.1875 196
  438.6000 929024.6250 306
  438.7000 1038990.9375 342
  438.8000 900147.6250 296
  438.9000 899855.8750 296
  439.0000 881187.9375 290
  439.1000 1039865.9375 343
  439.2000 1220129.0000 402
  439.3000 838601.5625 276
  439.4000 565290.4375 186
  439.5000 375985.2813 123
  439.6000 427322.1875 140
  439.7000 322898.0938 105
  439.8000 309480.4375 101
  439.9000 471075.3438 154
  440.0000 336899.0313 110
  440.1000 273602.8750 89
  440.2000 255518.2500 83
  440.3000 170928.8750 55
  440.4000 207098.1094 67
  440.5000 129509.2578 41
  440.6000 92173.2500 29
  440.9000 73213.5547 23
  441.0000 81964.1875 26
  455.4000 81964.1875 26
  455.5000 177929.3750 57
  455.6000 282061.8438 92
  455.7000 394944.8750 129
  455.8000 265435.6250 86
  455.9000 401653.6875 131
  456.0000 303354.9688 99
  456.1000 270102.6563 88
  456.2000 316772.6563 103
  456.3000 214390.3125 69
  456.4000 235100.1406 76
  456.5000 117258.3906 37
  456.6000 87506.2422 27
  456.7000 88089.6250 28
  456.8000 102673.9922 32
  457.0000 144385.3125 46
  457.1000 88381.3047 28
  457.2000 82839.2578 26
  457.4000 102673.9922 32
  876.4000 147010.5000 47
  876.5000 139426.6406 45
  876.6000 119008.5156 38
  876.7000 126008.9922 40
  876.8000 223724.3125 73
  876.9000 132426.1250 42
  877.0000 188430.1094 61
  877.1000 182012.9844 59
  877.2000 146427.1406 47
  877.3000 174429.1406 56
  877.4000 140010.0000 45
  877.5000 133009.5156 43
  877.6000 119008.5156 38
  877.7000 139718.3281 45
  877.8000 76713.8047 24
  877.9000 147010.5000 47
  878.0000 91006.4922 29
  878.1000 146718.8125 47
  878.2000 98007.0000 31
  878.3000 98007.0000 31
  878.8000 91006.4922 29
  878.9000 70005.0000 22
//