ACCESSION: MSBNK-RIKEN_NPDepo-CB000258
RECORD_TITLE: Methyl galbanate; 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$NAME: Methyl galbanate
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C25H32O5
CH$EXACT_MASS: 412.5308
CH$SMILES: COC(=O)CC[C@H]1C(=C(C)C)CC[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1
CH$LINK: CAS
53696-76-7
CH$LINK: INCHIKEY
LWKZASDDSMSRFV-ADSMNUKGSA-N
CH$LINK: PUBCHEM
CID:7075765
AC$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$SPLASH: splash10-03di-0940700010-1b22b5fe732649f631b6
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
106.5000 149810.7031 33
106.6000 155811.1094 34
106.7000 187013.3438 41
106.8000 210815.0781 47
106.9000 224416.0469 50
107.0000 152010.8594 33
107.1000 214415.2969 48
107.2000 173412.3906 38
107.3000 204014.5938 45
107.4000 127609.1250 28
107.5000 107807.6953 23
108.4000 131209.3750 29
108.5000 192013.7188 43
108.6000 516636.9688 117
108.7000 681648.7500 155
108.8000 644046.0000 147
108.9000 715451.1875 163
109.0000 688049.0625 157
109.1000 658247.0625 150
109.2000 702050.1250 160
109.3000 501435.8125 114
109.4000 482634.4375 109
109.5000 336624.0313 76
118.6000 100407.1797 22
119.2000 114008.1406 25
120.5000 124808.9063 27
120.6000 240617.1719 54
120.7000 358825.5938 81
120.8000 230016.4375 51
120.9000 397028.3438 90
121.0000 345624.6875 78
121.1000 291620.8438 66
121.2000 268619.2188 60
121.3000 300021.4688 67
121.4000 246817.5938 55
121.5000 218015.5625 49
122.5000 149410.6719 33
122.6000 232216.5781 52
122.7000 258818.4844 58
122.8000 215815.3906 48
122.9000 279419.9688 63
123.0000 266819.0625 60
123.1000 349425.0000 79
123.2000 230216.4375 51
123.3000 295621.0625 66
123.4000 196014.0000 44
123.5000 163811.7188 36
134.5000 140410.0156 31
134.6000 142610.1719 31
134.7000 246817.6406 55
134.8000 309822.1250 70
134.9000 220215.7344 49
135.0000 302821.5625 68
135.1000 181212.9375 40
135.2000 202014.4375 45
135.3000 234616.7813 52
135.4000 208214.8594 46
135.5000 130609.3203 29
148.6000 143410.2500 31
148.7000 195414.0000 43
148.8000 258018.4531 58
148.9000 216415.4531 48
149.0000 116808.3203 25
149.1000 148410.6094 33
149.2000 193413.8438 43
149.3000 171812.2969 38
149.4000 225216.0781 50
162.4000 1578112.7500 361
162.5000 2596985.5000 595
162.6000 3222830.2500 739
162.7000 3479448.5000 798
162.8000 3326837.5000 763
162.9000 4099892.5000 941
163.0000 3053617.7500 700
163.1000 3308636.2500 759
163.2000 2808600.2500 644
163.3000 2188156.5000 501
163.4000 1855732.6250 425
163.5000 669047.8125 152
163.6000 407429.0938 92
163.7000 310022.1875 70
163.8000 442031.5000 100
163.9000 401228.6563 91
164.0000 428230.5938 97
164.1000 366426.2188 83
164.2000 346224.6875 78
164.3000 317222.6250 71
164.4000 255418.2344 57
164.5000 102207.2969 22
166.4000 129609.2500 28
166.5000 255018.2188 57
166.6000 437231.2500 99
166.7000 410429.2500 93
166.8000 366026.1250 83
166.9000 393428.0938 89
167.0000 377226.9375 85
167.1000 316222.5938 71
167.2000 338424.1563 76
167.3000 344024.5938 78
167.4000 254618.1875 57
167.5000 197014.0781 44
167.6000 116008.2813 25
176.5000 223215.9531 50
176.6000 298221.3125 67
176.7000 383827.4063 87
176.8000 329823.5625 74
176.9000 360225.7500 81
177.0000 364626.0313 82
177.1000 430830.7813 98
177.2000 340624.3125 77
177.3000 252818.0313 57
177.4000 315622.5000 71
177.5000 148410.5781 33
180.4000 144810.3438 32
180.5000 329823.5938 74
180.6000 519237.1563 118
180.7000 494235.3438 112
180.8000 552039.3750 125
180.9000 559039.8750 127
181.0000 447031.9375 101
181.1000 565840.4375 129
181.2000 522637.3438 119
181.3000 412029.4688 93
181.4000 399828.5625 90
181.5000 190213.5781 42
181.6000 136809.7656 30
181.7000 96606.8984 21
188.4000 449232.1250 102
188.5000 571640.8750 130
188.6000 697649.7500 159
188.7000 814258.1250 186
188.8000 931866.7500 213
188.9000 898664.2500 205
189.0000 865861.6875 197
189.1000 712250.8125 162
189.2000 711850.7500 162
189.3000 681248.7500 155
189.4000 490835.0625 111
189.5000 152810.8906 34
189.6000 161211.5313 36
189.7000 135009.6406 30
189.8000 126009.0078 27
190.0000 119808.5625 26
190.6000 121808.7109 26
191.1000 100407.1797 22
191.3000 101407.2500 22
194.4000 122008.7266 27
194.5000 378227.0000 85
194.6000 603843.1250 137
194.7000 520037.1563 118
194.8000 657647.0625 150
194.9000 612443.6875 139
195.0000 555839.6250 126
195.1000 676648.3125 154
195.2000 486834.7813 110
195.3000 641845.7500 146
195.4000 422430.1563 96
195.5000 328423.5000 74
195.6000 177612.6875 39
195.9000 108607.7500 23
196.0000 109007.7813 24
196.3000 115808.2734 25
200.6000 100807.2109 22
200.7000 182213.0000 40
200.8000 149410.6719 33
200.9000 97206.9531 21
201.0000 244017.4531 55
201.1000 194613.9063 43
201.2000 191813.6875 43
201.3000 136009.7188 30
201.4000 155411.0781 34
218.4000 151210.7969 33
218.5000 349425.0000 79
218.6000 510436.4375 116
218.7000 712050.8125 162
218.8000 786856.2500 179
218.9000 779855.5625 178
219.0000 752453.6875 171
219.1000 656246.8750 149
219.2000 547039.0625 124
219.3000 1018472.7500 233
219.4000 506636.1563 115
219.5000 375426.8438 85
219.6000 158611.3125 35
219.8000 102807.3516 22
220.0000 95806.8438 21
220.1000 142410.1719 31
220.3000 101807.2813 22
220.4000 104407.4531 22
220.5000 97406.9609 21
250.4000 225216.1406 50
250.5000 1142281.7500 261
250.6000 2542781.2500 583
250.7000 3333637.7500 765
250.8000 3072419.7500 705
250.9000 3025816.0000 694
251.0000 3251432.5000 746
251.1000 3145824.7500 721
251.2000 2995414.0000 687
251.3000 2685991.7500 616
251.4000 2388170.2500 547
251.5000 2100149.7500 481
251.6000 1064075.8750 243
251.7000 878262.8125 200
251.8000 389627.8750 88
251.9000 610643.6250 139
252.0000 549639.2500 125
252.1000 645446.1250 147
252.2000 405828.9688 92
252.3000 482634.4375 109
252.4000 414029.5938 94
252.5000 460832.8438 104
252.6000 136809.7656 30
338.7000 102607.3359 22
338.8000 461032.9688 104
338.9000 474033.8438 107
380.7000 116608.3281 25
380.8000 109607.8203 24
380.9000 109807.8359 24
381.2000 102807.3516 22
381.3000 109207.7891 24
412.3000 178612.7656 40
412.4000 903464.3750 206
412.5000 2639388.7500 605
412.6000 3633459.5000 833
412.7000 3810872.7500 874
412.8000 4050089.2500 929
412.9000 3971084.0000 911
413.0000 4184898.7500 960
413.1000 4222101.5000 969
413.2000 4351511.0000 999
413.3000 3909879.2500 897
413.4000 3434645.2500 788
413.5000 2407572.0000 552
413.6000 2000143.0000 458
413.7000 1739324.0000 398
413.8000 1906936.0000 437
413.9000 1468705.0000 336
414.0000 1481506.0000 339
414.1000 1616515.5000 370
414.2000 1529909.2500 350
414.3000 1647117.3750 377
414.4000 1500707.2500 343
414.5000 722451.6875 165
414.6000 512836.5938 116
414.7000 396028.3125 90
414.8000 311022.2500 70
414.9000 290020.7188 65
415.0000 318222.7188 72
415.1000 1286091.7500 294
415.2000 781455.8125 178
415.3000 255818.2344 57
415.4000 208614.9219 46
415.5000 110807.9063 24
429.5000 96206.8750 21
429.6000 193813.8281 43
429.7000 226016.1563 50
429.8000 268619.1875 60
429.9000 220015.7031 49
430.0000 275419.6875 62
430.1000 318222.7188 72
430.2000 262218.7188 59
430.3000 206814.7656 46
430.4000 269019.2188 60
430.5000 116608.3281 25
430.8000 96606.8984 21
431.1000 103407.3828 22
453.7000 117608.3984 26
453.9000 110607.8906 24
454.0000 97006.9297 21
454.1000 124608.9063 27
454.2000 117608.3984 26
454.4000 104007.4375 22
824.5000 329023.5000 74
824.6000 454632.5000 103
824.7000 594842.4375 135
824.8000 762254.3125 174
824.9000 643845.9375 146
825.0000 685448.9375 156
825.1000 573841.0625 130
825.2000 636645.5625 145
825.3000 510436.4375 116
825.4000 580241.5000 132
825.5000 441031.5000 100
825.6000 363826.0000 82
825.7000 329023.5000 74
825.8000 405428.9688 92
825.9000 280020.0000 63
826.0000 454632.5000 103
826.1000 427030.4375 97
826.2000 398828.5000 90
826.3000 419830.0313 95
826.4000 378027.0000 85
826.5000 216815.4844 48
826.6000 160811.4688 35
826.7000 146810.4844 32
826.8000 104807.4844 23
826.9000 146810.4844 32
827.0000 217015.5000 48
827.1000 154010.9844 34
827.2000 98007.0000 21
//