ACCESSION: MSBNK-RIKEN_NPDepo-CB000336
RECORD_TITLE: Stictic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Organic chemicals, Polycyclic compounds, Oxepins

CH$NAME: Stictic acid
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₁₉H₁₄O₉
CH$EXACT_MASS: 386.318
CH$SMILES: COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
CH$IUPAC: InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
CH$LINK: CAS 549-06-4
CH$LINK: CHEMSPIDER 66327
CH$LINK: INCHIKEY SKCUFZLDTAYNBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20972053
CH$LINK: PUBCHEM CID:73677

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$SPLASH: splash10-000i-0719100300-4a68754902c6c03c9e6b
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
  100.8000 25927.7734 164
  100.9000 15686.3711 99
  101.0000 97131.8750 618
  101.1000 61837.6602 393
  101.2000 59212.5742 376
  101.3000 82191.0391 523
  101.4000 38340.6758 243
  101.5000 21260.7871 134
  101.6000 13838.9502 87
  101.9000 8037.6123 50
  102.0000 8102.4302 50
  102.1000 4764.2271 29
  102.2000 5347.6016 33
  102.4000 7065.3218 44
  108.7000 5120.7363 31
  112.9000 3565.0696 21
  113.3000 5509.6538 34
  116.8000 3467.8391 21
  118.7000 4180.8472 25
  118.9000 15200.1563 95
  119.0000 38437.9336 244
  119.1000 24501.7637 155
  119.2000 9755.3389 61
  127.2000 4018.8037 24
  128.7000 7194.9570 44
  128.8000 10079.4229 63
  128.9000 4731.8169 29
  129.2000 4375.3115 26
  129.9000 4245.6724 26
  131.2000 4666.9990 28
  134.5000 3759.5293 22
  134.7000 4083.6226 25
  134.8000 3532.6572 21
  135.3000 8134.8379 50
  136.6000 18603.1777 117
  136.7000 43882.7539 278
  136.8000 60606.1719 385
  136.9000 40479.7344 257
  137.0000 47383.0117 301
  137.1000 20256.0762 128
  137.2000 12639.7900 79
  137.3000 9755.3242 61
  138.9000 3889.1658 23
  140.9000 7000.4976 43
  146.8000 4342.9023 26
  149.6000 5801.3394 36
  152.6000 4764.2285 29
  152.7000 3532.6589 21
  155.1000 4245.6724 26
  155.3000 5347.6025 33
  157.9000 5574.4722 34
  159.1000 4245.6729 26
  162.7000 8296.8877 51
  162.9000 5185.5542 32
  163.3000 5153.1450 31
  166.5000 4213.2666 25
  169.0000 4051.2144 24
  170.6000 3467.8398 21
  172.7000 3856.7549 23
  175.5000 3889.1658 23
  176.6000 3953.9841 24
  186.1000 4213.2642 25
  187.5000 3953.9866 24
  189.6000 3824.3469 23
  190.7000 6287.4849 39
  190.8000 4018.8044 24
  190.9000 3986.3955 24
  191.0000 3824.3469 23
  191.2000 3824.3469 23
  191.3000 4148.4438 25
  191.4000 6773.6313 42
  192.0000 3597.4790 21
  192.5000 4310.4922 26
  192.8000 5833.7495 36
  192.9000 3467.8398 21
  193.0000 5833.7515 36
  193.2000 3629.8884 22
  193.3000 5736.5210 35
  193.4000 6676.4009 41
  193.5000 4764.2280 29
  193.7000 5120.7358 31
  195.6000 3694.7087 22
  197.6000 3727.1165 22
  197.8000 17954.9824 113
  198.6000 4278.0815 26
  198.7000 5898.5679 36
  198.9000 3467.8398 21
  204.8000 6157.8467 38
  207.1000 4991.0977 30
  207.3000 4667.0000 28
  207.7000 5444.8325 33
  207.9000 4245.6733 26
  208.5000 4148.4434 25
  208.6000 3597.4775 21
  216.7000 6352.3066 39
  219.4000 3532.6589 21
  220.4000 13255.5713 83
  220.5000 9107.1318 57
  221.0000 17857.7539 112
  221.4000 6968.0859 43
  222.4000 3694.7068 22
  222.5000 9236.7705 57
  224.8000 3662.3003 22
  224.9000 3597.4790 21
  233.2000 4407.7217 27
  235.0000 4861.4580 30
  238.0000 3597.4790 21
  238.7000 7324.5972 45
  238.8000 9755.3252 61
  239.0000 5866.1616 36
  239.2000 3467.8433 21
  239.8000 4180.8540 25
  240.5000 3467.8398 21
  250.8000 3889.1658 23
  260.8000 6093.0269 37
  261.9000 3565.0684 21
  278.6000 5088.3237 31
  278.7000 6384.7153 39
  278.9000 8556.1650 53
  284.7000 4407.7217 27
  284.9000 3467.8398 21
  285.0000 3629.8884 22
  286.4000 4472.5405 27
  286.6000 6838.4507 42
  286.7000 3629.8884 22
  286.9000 3791.9368 23
  287.0000 3629.8884 22
  287.1000 5444.8325 33
  294.6000 5412.4214 33
  295.8000 4051.2151 24
  295.9000 4504.9507 27
  310.9000 4699.4111 28
  312.4000 3824.3459 23
  312.5000 4667.0000 28
  312.6000 3597.4783 21
  312.7000 10695.2061 67
  312.8000 3532.6624 21
  312.9000 3986.3948 24
  313.0000 7486.6455 46
  313.1000 9269.1787 58
  313.2000 6708.8115 41
  315.7000 4116.0342 25
  317.0000 4731.8184 29
  325.2000 3532.6589 21
  327.1000 4602.1802 28
  327.2000 4764.2285 29
  340.7000 4018.8052 24
  341.0000 3889.1648 23
  341.2000 5120.7349 31
  341.8000 3953.9854 24
  368.3000 10079.4199 63
  368.4000 5444.8354 33
  368.5000 12445.3271 78
  368.6000 14130.6318 89
  368.7000 21876.5566 138
  368.8000 24501.7539 155
  368.9000 36493.3516 231
  369.0000 44984.6914 286
  369.1000 34808.0117 221
  369.2000 25538.8613 161
  369.3000 25895.3535 164
  369.4000 5639.2847 34
  369.5000 10209.0615 64
  369.6000 7648.6919 47
  369.7000 11440.6289 71
  370.0000 5412.4224 33
  370.1000 26640.7891 168
  370.2000 14876.0586 93
  386.3000 8394.1182 52
  386.4000 38697.1953 245
  386.5000 65500.0273 416
  386.6000 69291.9688 441
  386.7000 80570.5547 513
  386.8000 156733.4219 999
  386.9000 88122.0078 561
  387.0000 75125.7188 478
  387.1000 50980.4883 324
  387.2000 55258.5664 351
  387.3000 39928.7695 253
  387.4000 23010.8984 145
  387.5000 9852.5537 61
  387.6000 17987.3945 113
  387.7000 15848.3545 100
  387.8000 11148.9453 70
  387.9000 22297.8848 141
  388.0000 9884.9648 62
  388.1000 14098.2285 88
  388.2000 17728.1172 112
  388.3000 11926.7744 75
  388.4000 11019.3047 69
  388.5000 4699.4097 28
  389.0000 3824.3469 23
  389.1000 4018.8044 24
  390.6000 5380.0146 33
  390.7000 12024.0068 75
  390.8000 33965.3906 215
  391.7000 4958.6870 30
  403.5000 12737.0176 80
  403.6000 14195.4561 89
  403.7000 23432.2305 148
  403.8000 9982.1924 62
  403.9000 12250.8721 77
  404.0000 46767.2188 297
  404.1000 16140.0400 101
  404.2000 19056.9160 120
  404.3000 16755.8262 105
  404.4000 9236.7686 57
  404.5000 6773.6313 42
  404.6000 5217.9653 32
  404.7000 5833.7515 36
  404.8000 4407.7217 27
  404.9000 3532.6587 21
  405.0000 7907.9707 49
  405.1000 3889.1658 23
  405.3000 4310.4922 26
  432.4000 4861.4580 30
  432.8000 9528.4590 59
  433.3000 4180.8560 25
  457.1000 4375.3120 26
  497.9000 5801.3394 36
  498.1000 4407.7227 27
  754.4000 4699.4097 28
  754.5000 6546.7622 40
  754.6000 5412.4224 33
  754.7000 4796.6377 29
  754.8000 14292.6865 90
  754.9000 11148.9434 70
  755.0000 5315.1934 32
  755.1000 7389.4150 46
  755.2000 4407.7217 27
  755.4000 9236.7695 57
  755.5000 7194.9580 44
  755.6000 5282.7837 32
  755.7000 3791.9368 23
  755.9000 3629.8884 22
  756.1000 8329.2979 52
  756.8000 3856.7568 23
  772.1000 5088.3257 31
  772.3000 10662.7988 67
  772.4000 18570.7676 117
  772.5000 16853.0566 106
  772.6000 22168.2461 140
  772.7000 25247.1719 160
  772.8000 20936.6777 132
  772.9000 16691.0059 105
  773.0000 11019.3047 69
  773.1000 8134.8394 50
  773.2000 6611.5820 41
  773.3000 6870.8599 42
  773.4000 8264.4795 51
  773.5000 8199.6592 51
  773.6000 4278.0825 26
  773.7000 12574.9727 79
  773.8000 10500.7490 65
  773.9000 5217.9663 32
  774.0000 10792.4365 67
  774.1000 3467.8398 21
  774.8000 4213.2632 25
  789.2000 8620.9844 54
  789.3000 19154.1426 121
  789.4000 20936.6777 132
  789.5000 13709.3115 86
  789.6000 18117.0332 114
  789.7000 14357.5059 90
  789.8000 16399.3223 103
  789.9000 15686.3027 99
  790.0000 10468.3398 65
  790.1000 10435.9307 65
  790.2000 9820.1465 61
  790.3000 8556.1650 53
  790.4000 11505.4492 72
  790.5000 5217.9653 32
  790.6000 4602.1807 28
  790.7000 5671.6992 35
  790.8000 5768.9292 35
  790.9000 12477.7432 78
  791.0000 9690.5049 60
  791.1000 3467.8398 21
  791.2000 7681.1021 48
  791.3000 5185.5547 32
  1158.1000 5088.3257 31
  1158.4000 5347.6030 33
  1158.5000 3694.7075 22
  1158.7000 3953.9854 24
  1158.9000 6838.4507 42
  1160.6000 4375.3120 26
  1175.6000 5347.6035 33
  1175.8000 6935.6802 43
//