ACCESSION: MSBNK-BGC_Munich-RP013502
RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 135

CH$NAME: Retinoic acid
CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₂₈O₂
CH$EXACT_MASS: 300.2089
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
CH$LINK: CAS 302-79-4
CH$LINK: CHEBI 15367
CH$LINK: KEGG D00094
CH$LINK: LIPIDMAPS LMPR01090019
CH$LINK: PUBCHEM CID:444795
CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N
CH$LINK: CHEMSPIDER 392618
CH$LINK: COMPTOX DTXSID7021239

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.910 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0748
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0mc0-3941000000-52b5078f260fb8a8e99a
PK$NUM_PEAK: 324
PK$PEAK: m/z int. rel.int.
  47.0608 60 2
  58.0525 90 3
  59.0493 130 5
  68.0578 112 4
  70.0529 36 1
  70.1718 40 1
  71.0485 2548 111
  71.0849 322 14
  73.0643 44 1
  78.0193 46 2
  79.0538 2052 89
  81.0693 17278 756
  83.0487 198 8
  83.0858 1902 83
  84.0206 68 2
  85.0641 4668 204
  85.1013 450 19
  87.044 368 16
  87.1036 70 3
  90.0464 46 2
  91.0172 74 3
  91.0535 712 31
  92.0622 192 8
  92.1552 88 3
  92.1775 66 2
  93.0695 3430 150
  95.0851 10390 454
  96.0886 670 29
  97.0065 56 2
  97.0649 412 18
  97.1003 656 28
  97.9994 40 1
  99.0434 58 2
  99.1168 36 1
  101.0589 100 4
  101.1902 38 1
  102.0068 50 2
  102.0909 108 4
  103.1477 48 2
  103.2053 56 2
  105.0696 1734 75
  106.0736 120 5
  107.0847 3120 136
  108.0568 86 3
  108.0801 36 1
  108.0884 526 23
  109.0644 356 15
  109.1011 4168 182
  110.0689 72 3
  110.105 704 30
  111.0435 672 29
  111.0802 178 7
  111.1169 806 35
  113.0598 428 18
  114.1608 64 2
  115.076 58 2
  117.029 38 1
  119.0854 1634 71
  120.0925 234 10
  121.0645 148 6
  121.1013 1878 82
  122.1042 136 5
  123.1168 22828 999
  124.1198 2290 100
  125.0602 328 14
  125.0972 36 1
  125.1543 44 1
  126.0675 36 1
  127.0754 324 14
  128.0268 84 3
  128.1207 64 2
  129.0431 92 4
  130.1224 40 1
  131.0859 574 25
  133.0391 56 2
  133.0728 50 2
  133.1003 840 36
  134.0108 98 4
  134.0682 50 2
  134.104 168 7
  135.08 148 6
  135.117 328 14
  136.0872 50 2
  136.096 58 2
  136.1204 120 5
  136.9985 96 4
  137.0351 72 3
  137.128 114 4
  138.0333 40 1
  138.1992 42 1
  142.0764 58 2
  143.0856 256 11
  143.1186 64 2
  144.1254 54 2
  145.0638 182 7
  145.1009 1622 70
  146.0598 86 3
  146.0713 230 10
  146.1055 218 9
  146.2018 62 2
  147.0791 196 8
  147.1162 728 31
  147.1487 48 2
  147.1729 94 4
  148.1201 116 5
  148.1461 62 2
  149.059 124 5
  149.0959 168 7
  149.1327 120 5
  149.2013 54 2
  150.1041 56 2
  151.0629 62 2
  151.0878 118 5
  151.1121 282 12
  152.0611 60 2
  153.069 112 4
  153.0909 278 12
  154.0162 50 2
  154.029 44 1
  154.0427 50 2
  155.0853 116 5
  156.0931 216 9
  156.1139 48 2
  157.1022 1744 76
  158.0712 150 6
  158.1088 266 11
  159.0801 584 25
  159.1165 5358 234
  160.0618 64 2
  160.0852 92 4
  160.122 834 36
  161.0958 12696 555
  161.132 2312 101
  162.0986 1426 62
  162.1113 102 4
  162.1352 212 9
  163.0543 48 2
  163.0759 242 10
  163.1105 506 22
  163.1479 60 2
  163.2054 42 1
  164.0822 402 17
  165.0463 50 2
  165.0669 104 4
  165.0906 226 9
  165.1285 38 1
  166.0997 86 3
  167.1053 358 15
  167.997 58 2
  168.0918 148 6
  169.0661 44 1
  169.1013 290 12
  169.9874 44 1
  170.1089 356 15
  171.0799 286 12
  171.1162 2064 90
  171.995 38 1
  172.1209 254 11
  173.0962 1772 77
  173.1323 2170 94
  174.0545 56 2
  174.105 234 10
  174.1371 396 17
  175.1116 524 22
  175.1477 1984 86
  176.1159 198 8
  177.0906 2414 105
  177.1642 532 23
  178.0732 46 2
  178.1299 46 2
  178.1663 68 2
  179.1063 4122 180
  180.0921 50 2
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  181.1009 104 4
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  183.0813 66 2
  183.0923 84 3
  183.1163 844 36
  183.9948 78 3
  184.1224 308 13
  185.0958 986 43
  185.1321 2846 124
  186.0062 38 1
  186.1053 140 6
  186.1371 416 18
  186.174 50 2
  186.2214 46 2
  187.1113 2366 103
  187.1472 1316 57
  188.0828 50 2
  188.1152 272 11
  189.0901 352 15
  189.1281 180 7
  189.1621 168 7
  191.1067 1572 68
  191.1429 116 5
  191.1756 104 4
  193.0978 80 3
  193.1226 286 12
  194.0372 68 2
  195.1141 174 7
  196.1244 44 1
  197.0974 184 8
  197.1322 1724 75
  198.0205 58 2
  198.1041 164 7
  198.1374 154 6
  199.1113 1316 57
  199.1481 2448 107
  200.1162 218 9
  200.1518 454 19
  201.1282 494 21
  201.1637 5280 231
  202.1313 142 6
  202.1686 1440 63
  203.1052 788 34
  203.144 72 3
  203.1781 284 12
  204.1127 78 3
  204.1844 94 4
  205.1218 6510 284
  207.1162 294 12
  209.1313 238 10
  210.0291 76 3
  210.1049 248 10
  211.1125 264 11
  211.1316 46 2
  211.1486 338 14
  212.1203 142 6
  213.1273 1258 55
  213.1638 882 38
  214.1704 202 8
  215.1056 314 13
  215.1405 200 8
  215.1785 228 9
  216.1851 64 2
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  219.1379 1300 56
  219.1715 76 3
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  221.0376 82 3
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  240.1838 282 12
  241.1579 1118 48
  241.1955 1726 75
  242.1628 96 4
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  243.1369 2020 88
  244.1097 46 2
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  246.0783 76 3
  247.1547 44 1
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  248.1506 68 2
  248.1661 44 1
  249.1579 50 2
  250.1687 64 2
  253.1599 66 2
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  255.1739 208 9
  255.2108 3932 172
  256.1435 168 7
  256.1768 98 4
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  257.1855 90 3
  259.019 40 1
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  263.1771 40 1
  265.1941 344 15
  266.1648 102 4
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  267.1755 226 9
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  268.1782 60 2
  269.0815 48 2
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  273.1837 70 3
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  278.0625 44 1
  279.1851 50 2
  280.0021 38 1
  281.1885 626 27
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  283.2055 3022 132
  284.2091 548 23
  285.1844 2426 106
  286.1908 488 21
  287.0717 50 2
  293.1039 38 1
  299.2011 1342 58
  300.1734 48 2
  300.2079 500 21
  301.216 13936 609
  306.1928 46 2
//