MassBank Record: MSBNK-RIKEN_NPDepo-CB000351
ACCESSION: MSBNK-RIKEN_NPDepo-CB000351
RECORD_TITLE: Avermectin B1a; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
CH$NAME: Avermectin B1a
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C48H72O14
CH$EXACT_MASS: 873.1006
CH$SMILES: CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
CH$LINK: CAS
65195-55-3
CH$LINK: CHEMSPIDER
10286553
CH$LINK: INCHIKEY
RRZXIRBKKLTSOM-VDYLCOMISA-N
CH$LINK: PUBCHEM
CID:6858006
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: splash10-0pb9-0459052010-84d91f348ad71fef03a7
PK$NUM_PEAK: 596
PK$PEAK: m/z int. rel.int.
100.1000 46424.3203 72
100.9000 26233.4180 40
108.5000 23285.8750 35
108.6000 36255.2188 56
108.7000 76563.3594 120
108.9000 25054.4258 38
109.0000 19675.0938 30
109.1000 40529.2188 63
109.2000 19085.5781 29
109.3000 19896.1602 30
109.7000 19675.0879 30
112.6000 39129.1133 61
112.7000 31244.3359 48
113.1000 22622.6719 34
113.2000 36255.2266 56
113.4000 21148.8867 32
113.7000 14664.2129 22
114.2000 14222.0752 21
118.6000 15769.5469 24
118.9000 15990.6162 24
119.2000 23433.2539 36
120.5000 32423.3672 50
120.6000 42371.4492 66
120.7000 17169.6523 26
120.8000 49814.0859 78
120.9000 22106.8457 34
121.0000 50993.1211 79
121.3000 39939.7031 62
122.6000 29402.1016 45
122.7000 39939.7031 62
122.8000 40602.9063 63
122.9000 53572.2461 83
123.1000 39497.5664 61
123.2000 34707.7422 54
123.3000 56225.0703 88
123.4000 48340.3008 75
123.5000 23433.2539 36
132.5000 16506.4414 25
132.8000 41192.4219 64
133.3000 65288.8828 102
134.7000 29181.0313 45
135.1000 16580.1367 25
135.2000 17390.7188 26
135.3000 54161.7617 84
136.6000 30433.7520 47
136.7000 29254.7246 45
136.9000 28886.2773 44
137.3000 31318.0293 48
139.8000 15253.7217 23
140.8000 29917.9277 46
143.1000 16506.4414 25
143.4000 18127.6094 27
144.4000 18938.1934 29
144.5000 119819.0781 189
144.8000 32423.3672 50
144.9000 39497.5664 61
145.0000 38244.8438 59
145.2000 19085.5781 29
145.3000 18569.7500 28
145.4000 27707.2461 42
146.9000 31907.5449 49
147.1000 17832.8516 27
147.2000 17832.8516 27
148.7000 25201.7734 38
148.8000 33455.0039 52
149.3000 31686.4258 49
150.5000 14811.5850 22
150.6000 13927.3125 21
150.7000 49519.3320 77
150.8000 55193.4219 86
150.9000 36107.8398 56
151.0000 20411.9863 31
151.1000 28591.5195 44
151.3000 15622.1680 23
151.4000 16653.8223 25
151.5000 17095.9570 26
151.9000 18569.7480 28
153.3000 17906.5410 27
154.9000 15474.7910 23
155.0000 13927.3125 21
157.0000 16359.0635 24
157.7000 15180.0313 23
158.8000 24685.9766 38
160.9000 17906.5410 27
161.0000 17095.9570 26
161.1000 24759.6660 38
161.8000 19306.6406 29
162.5000 24243.8379 37
162.8000 20927.8125 32
163.0000 29991.6172 46
163.2000 15180.0313 23
163.3000 24170.1504 37
168.6000 21885.7773 33
168.7000 28149.3828 43
168.9000 26896.6621 41
169.1000 29033.6543 45
169.4000 30581.1328 47
170.7000 17390.7148 26
170.8000 16359.0635 24
171.3000 17685.4746 27
172.9000 17095.9570 26
174.5000 17759.1621 27
174.8000 16727.5098 25
175.0000 23580.6328 36
175.1000 17243.3359 26
175.4000 24612.2852 38
176.8000 29328.4121 45
176.9000 14222.0693 21
177.0000 35960.4648 56
177.3000 23949.0820 36
178.8000 22696.3594 35
184.8000 16285.3740 24
192.5000 16653.8223 25
192.6000 54677.5898 85
192.7000 52024.7695 81
192.8000 59541.1016 93
192.9000 57477.7930 90
193.0000 65804.7031 103
193.1000 108176.1328 170
193.2000 79142.5000 124
193.3000 67425.8750 105
193.4000 46424.3711 72
193.5000 88501.0703 139
193.7000 31686.4746 49
193.9000 24612.2852 38
194.0000 17095.9570 26
194.1000 30138.9941 46
194.2000 108323.5234 170
194.9000 18348.6797 28
195.5000 18790.8145 28
196.9000 25570.2500 39
198.6000 54161.7695 84
198.8000 48266.6172 75
198.9000 94985.7344 149
199.0000 28665.2148 44
199.1000 22917.4297 35
199.2000 57477.7930 90
199.5000 43329.4180 67
199.8000 18348.6797 28
200.0000 23212.1855 35
200.1000 31539.0977 49
202.5000 32939.1953 51
205.3000 18348.6797 28
206.7000 22180.5352 34
206.9000 28665.2090 44
207.0000 15843.2373 24
207.1000 86364.0625 135
214.7000 17980.2324 27
214.8000 18127.6094 27
215.0000 17464.4043 26
216.4000 18643.4355 28
216.5000 16948.5801 25
216.6000 43918.9336 68
216.7000 15622.1680 23
216.8000 50329.9141 78
216.9000 15548.4795 23
217.0000 35665.7031 55
217.2000 14295.7578 21
217.3000 21296.2617 32
218.0000 18790.8145 28
218.3000 19380.3301 29
220.6000 26159.7656 40
220.7000 66173.1484 103
220.8000 30802.2070 47
220.9000 29696.8652 46
221.0000 42150.3828 65
221.2000 72215.7031 113
221.3000 19454.0273 29
221.4000 24391.2188 37
221.5000 55635.5547 87
222.0000 16506.4414 25
222.9000 22033.1543 33
224.3000 88648.4375 139
224.4000 24022.7695 37
224.6000 34412.9883 53
224.7000 15401.1006 23
225.1000 14885.2754 22
225.3000 21075.1914 32
225.4000 21738.3965 33
226.1000 20117.2246 30
227.1000 18053.9199 27
235.0000 18717.1250 28
238.7000 19675.0938 30
238.9000 25717.6270 39
239.0000 19232.9551 29
239.1000 46940.1992 73
239.3000 26601.9043 41
239.4000 19969.8516 30
242.3000 18348.6797 28
242.4000 76710.7344 120
242.5000 162411.6094 256
242.6000 188055.5313 297
242.7000 234037.7656 370
242.8000 256292.0156 405
242.9000 233890.3750 370
243.0000 278177.7500 440
243.1000 271177.3125 429
243.2000 178107.4688 281
243.3000 153789.9375 242
243.4000 182160.4063 287
243.5000 110607.8906 174
243.6000 73099.9609 114
243.7000 30728.5098 47
243.8000 30802.2012 47
243.9000 38392.2148 59
244.0000 58067.3008 91
244.1000 30949.5820 48
244.2000 23506.9453 36
244.3000 32202.3027 50
244.4000 39055.4180 60
244.6000 26233.4531 40
244.7000 39276.4883 61
244.8000 24464.9082 37
245.0000 18422.3672 28
253.2000 18201.2988 27
256.6000 25865.0078 40
256.7000 54014.3828 84
256.8000 17759.1680 27
257.0000 19159.2656 29
257.1000 24170.1523 37
257.2000 18496.0605 28
257.3000 41487.1797 64
257.4000 35370.9492 55
260.8000 17464.4043 26
260.9000 29770.5508 46
261.1000 22622.6699 34
261.2000 23138.4961 35
262.9000 18569.7480 28
265.0000 17759.1621 27
269.1000 18790.8145 28
270.9000 18790.8145 28
271.0000 25791.3184 39
271.2000 25422.8691 39
271.5000 19896.1563 30
271.6000 20411.9824 31
275.3000 18569.7480 28
283.0000 25422.8691 39
283.3000 25791.3184 39
286.8000 44655.8203 69
287.0000 16727.5098 25
287.1000 31760.1641 49
287.2000 25791.3184 39
287.4000 17390.7148 26
288.0000 19969.8457 30
288.4000 26896.6582 41
288.5000 18569.7480 28
288.6000 44287.3750 69
288.7000 58656.8164 92
288.8000 77816.0859 122
288.9000 49077.1914 76
289.0000 41634.5586 65
289.1000 43992.6211 68
289.2000 27928.3125 43
289.3000 64036.1602 100
289.4000 22843.7383 35
289.5000 25201.8008 38
289.7000 19306.6406 29
293.1000 18201.3027 27
304.4000 73984.2266 116
304.5000 329244.5000 521
304.6000 533290.6250 844
304.7000 630413.4375 999
304.8000 517742.1875 820
304.9000 544123.0000 862
305.0000 574556.8125 910
305.1000 538964.8125 853
305.2000 578388.5625 916
305.3000 614864.8125 974
305.4000 396596.7500 628
305.5000 325117.9375 514
305.6000 154305.7813 243
305.7000 173833.4688 274
305.8000 160495.7031 253
305.9000 98596.5156 155
306.0000 112965.9531 178
306.1000 150031.7500 236
306.2000 137799.3281 217
306.3000 116208.2891 183
306.4000 55414.4922 86
306.5000 126303.7578 199
306.6000 160127.2344 253
306.7000 220405.2188 348
306.8000 218636.6719 345
306.9000 336318.7500 532
307.0000 251354.8125 397
307.1000 297631.7813 471
307.2000 220036.7656 348
307.3000 270366.6563 427
307.4000 204046.1875 322
307.5000 109944.6875 173
307.6000 52024.7695 81
307.7000 26896.6621 41
307.8000 33160.2617 51
307.9000 46645.4453 72
308.0000 46719.1328 73
308.1000 48045.5391 75
308.2000 21885.7773 33
308.3000 57109.3398 89
308.4000 29254.7246 45
308.5000 30802.2012 47
308.6000 32202.3027 50
308.7000 18717.1250 28
315.4000 32128.6133 49
318.4000 26749.2813 41
319.2000 15990.6162 24
321.3000 17980.2324 27
326.8000 17611.7832 26
328.9000 19822.4668 30
358.4000 20559.3613 31
370.2000 19527.7090 29
374.6000 20264.6035 31
376.0000 20706.7402 31
381.0000 19748.7793 30
381.1000 27117.7266 42
381.4000 34412.9883 53
388.8000 19011.8828 29
401.0000 20559.3613 31
407.1000 18938.1934 29
407.2000 48045.5352 75
417.3000 20411.9824 31
444.7000 20043.5352 30
448.6000 15769.5469 24
450.6000 26454.5234 40
451.1000 18717.1250 28
451.3000 18938.1934 29
451.4000 19969.8457 30
470.2000 20485.6738 31
474.8000 20043.5352 30
476.4000 20264.6035 31
487.1000 20633.0508 31
507.1000 19454.0215 29
512.1000 20338.2930 31
514.9000 20411.9824 31
525.3000 19527.7090 29
525.4000 19896.1563 30
529.3000 13927.3115 21
530.6000 33602.4063 52
530.7000 40823.9648 63
530.8000 46866.5078 73
530.9000 40529.2070 63
531.0000 40308.1367 62
531.1000 32644.4414 50
531.2000 39497.5586 61
531.3000 33307.6445 51
531.4000 54677.5898 85
532.6000 20485.6738 31
532.7000 27117.7266 42
544.3000 13927.3115 21
546.7000 32349.6797 50
546.8000 32423.3691 50
546.9000 52761.6680 82
547.2000 18643.4355 28
548.4000 19822.4668 30
548.5000 39792.3125 62
548.6000 99849.2266 157
548.7000 89901.1641 141
548.8000 166611.8906 263
548.9000 96238.4453 151
549.0000 125051.0313 197
549.1000 157916.5313 249
549.2000 95722.6094 150
549.3000 125272.0938 197
549.4000 80984.7344 127
549.5000 64994.1211 102
549.6000 45024.2695 70
549.7000 17464.4043 26
549.8000 59909.5391 94
549.9000 58804.1992 92
550.0000 32054.9219 49
550.1000 60277.9883 94
550.2000 45761.1641 71
550.3000 74131.6094 116
550.4000 18938.1934 29
550.9000 31612.7871 49
551.0000 17317.0254 26
551.1000 18274.9902 27
551.2000 32202.3027 50
551.3000 32865.5078 51
551.5000 33528.7109 52
564.7000 37065.8047 57
564.8000 14369.4482 21
564.9000 49445.6406 77
565.0000 49445.6406 77
565.1000 42297.7656 66
565.2000 15401.1006 23
565.3000 29475.7930 45
565.4000 29181.0352 45
565.6000 32939.1953 51
566.0000 25643.9375 39
566.3000 32865.5078 51
566.4000 38760.6602 60
566.5000 35223.5664 54
566.6000 79953.0859 125
566.7000 86143.0078 135
566.8000 166906.6563 263
566.9000 472423.1875 748
567.0000 382300.9375 605
567.1000 139494.1563 220
567.2000 129914.5313 205
567.3000 153568.8594 242
567.4000 86732.5234 136
567.5000 79510.9375 125
567.6000 72510.4453 114
567.7000 43476.7891 67
567.8000 21369.9492 32
567.9000 64036.1602 100
568.0000 65067.8047 102
568.1000 28665.2090 44
568.2000 63962.4688 100
568.3000 22843.7383 35
568.4000 86216.6875 135
568.5000 18938.1934 29
568.7000 25938.6953 40
569.0000 32939.1953 51
569.1000 26380.8340 40
569.3000 26528.2109 41
569.4000 26896.6582 41
569.5000 27265.1074 42
569.9000 19896.1563 30
570.1000 34339.2930 53
584.8000 26380.8340 40
585.0000 18053.9199 27
585.1000 75531.7109 118
585.2000 54088.0742 84
585.3000 26233.4531 40
585.4000 26380.8340 40
585.6000 19527.7090 29
585.8000 20633.0508 31
586.3000 20190.9160 31
625.0000 20043.5352 30
626.1000 20485.6738 31
642.6000 26601.9004 41
642.8000 18496.0566 28
642.9000 26380.8340 40
643.0000 26307.1426 40
643.1000 19232.9512 29
643.2000 33528.7109 52
643.3000 40013.3828 62
644.0000 27412.4844 42
644.1000 19969.8457 30
657.1000 27117.7266 42
660.6000 18938.1934 29
660.7000 18201.2988 27
660.8000 31686.4746 49
660.9000 17022.2676 26
661.0000 24759.6660 38
661.1000 23285.8750 35
661.2000 24980.7324 38
661.3000 24685.9766 38
661.4000 45908.5430 71
661.5000 19159.2637 29
661.7000 19527.7090 29
661.8000 19085.5723 29
661.9000 25791.3184 39
662.1000 18864.5059 28
663.6000 13927.3115 21
674.9000 60056.9180 94
675.0000 80984.7266 127
675.1000 25496.5605 39
675.2000 30212.6855 46
675.3000 17832.8516 27
675.6000 26896.6582 41
675.7000 19232.9512 29
676.1000 19085.5723 29
676.2000 19675.0879 30
677.2000 19969.8457 30
678.7000 17538.0938 26
679.4000 17243.3359 26
692.5000 31760.1641 49
692.6000 85258.7266 134
692.7000 110165.7656 173
692.8000 129103.9688 203
692.9000 100807.2031 158
693.0000 113408.0938 178
693.1000 261745.0156 414
693.2000 190413.5938 301
693.3000 115766.1563 182
693.4000 131240.9531 207
693.5000 78774.0391 123
693.6000 44729.5117 69
693.7000 57477.7852 90
693.8000 49224.5703 77
693.9000 105744.3984 166
694.0000 71847.2422 112
694.1000 64036.1602 100
694.2000 49519.3320 77
694.3000 113481.7813 179
694.4000 107881.3984 170
694.5000 39939.6914 62
694.6000 19306.6406 29
694.7000 33233.9570 51
694.9000 39129.1094 61
695.1000 26454.5234 40
695.2000 32718.1270 50
695.3000 19232.9512 29
695.4000 33381.3320 51
696.5000 20485.6738 31
709.1000 19822.4668 30
710.4000 20190.9160 31
710.6000 51361.5586 80
710.7000 22106.8438 34
710.8000 58067.3008 91
710.9000 49666.7070 77
711.0000 41118.7344 64
711.1000 49961.4648 78
711.2000 49445.6406 77
711.3000 28665.2090 44
711.4000 16285.3740 24
711.5000 32275.9922 50
711.6000 38834.3555 60
711.8000 24907.0430 38
712.0000 18127.6094 27
712.1000 23949.0820 36
712.2000 24759.6660 38
712.3000 45908.5430 71
712.5000 25643.9375 39
713.1000 33897.1641 52
713.2000 20411.9824 31
713.4000 20338.2930 31
728.7000 32865.5078 51
728.9000 26159.7656 40
729.1000 46645.4414 72
729.2000 46940.1953 73
729.4000 46792.8164 73
729.6000 20190.9160 31
730.2000 26970.3496 41
804.6000 27117.7266 42
804.9000 25791.3184 39
836.5000 26896.6582 41
836.6000 26970.3496 41
836.9000 18496.0566 28
837.0000 17980.2324 27
837.1000 46350.6797 72
837.2000 58730.5078 92
837.3000 33012.8867 51
837.4000 19085.5723 29
837.6000 19527.7090 29
837.8000 26233.4531 40
837.9000 26822.9688 41
838.0000 19601.3984 30
840.4000 13927.3115 21
854.5000 27265.1074 42
854.6000 26528.2109 41
854.7000 40750.2734 63
854.8000 34118.2266 53
855.1000 19454.0215 29
855.2000 41192.4063 64
855.3000 26675.5918 41
855.4000 47971.8477 75
855.5000 26307.1426 40
855.9000 27265.1074 42
856.1000 20117.2246 30
856.7000 27412.4844 42
857.0000 20190.9160 31
857.2000 20485.6738 31
872.5000 40676.5859 63
872.9000 25643.9375 39
873.0000 18790.8145 28
873.2000 151137.1250 238
873.3000 18274.9902 27
873.5000 19085.5723 29
874.0000 19675.0879 30
875.4000 20117.2246 30
889.5000 22696.3613 35
889.9000 45908.5508 71
890.2000 41339.8086 64
890.3000 74278.9922 116
890.5000 28002.0098 43
890.6000 19675.0938 30
890.7000 15032.6553 22
890.9000 19380.3379 29
891.0000 21812.0898 33
891.4000 15695.8613 23
892.5000 16801.1992 25
906.2000 16285.3740 24
917.9000 19822.4668 30
941.7000 13927.3115 21
962.5000 14001.0000 21
1000.2000 20927.8086 32
1035.4000 13927.3115 21
1114.5000 28002.0000 43
1114.8000 27117.7266 42
1114.9000 27559.8652 42
1115.2000 27412.4844 42
1115.5000 20485.6738 31
1116.1000 20559.3613 31
1117.8000 14001.0000 21
1258.9000 20927.8086 32
1259.7000 20854.1211 32
1259.8000 20854.1211 32
1368.6000 14001.0000 21
1386.6000 14001.0000 21
1402.5000 20854.1211 32
1403.6000 13927.3115 21
1403.7000 13927.3115 21
1404.8000 13927.3115 21
//