MassBank Record: RP013502



 Retinoic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 2 181.0288 42 1 181.1009 104 4 182.1085 106 4 183.0813 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 2 217.1218 1550 67 219.1379 1300 56 219.1715 76 3 220.1809 60 2 221.0376 82 3 221.1544 80 3 221.2235 80 3 223.1478 170 7 224.1539 142 6 225.1268 750 32 225.1647 224 9 226.1338 148 6 226.1692 142 6 227.1436 1546 67 227.1799 178 7 228.1466 286 12 228.181 60 2 229.122 940 41 229.1588 54 2 230.1311 398 17 230.1561 36 1 231.1372 2200 96 234.1607 38 1 237.1648 66 2 237.2098 52 2 238.1364 92 4 238.1658 46 2 239.1079 44 1 239.1429 180 7 239.1794 780 34 240.1838 282 12 241.1579 1118 48 241.1955 1726 75 242.1628 96 4 242.1977 466 20 243.1369 2020 88 244.1097 46 2 245.1537 3294 144 246.0783 76 3 247.1547 44 1 247.2126 38 1 248.1506 68 2 248.1661 44 1 249.1579 50 2 250.1687 64 2 253.1599 66 2 253.195 320 14 253.2165 54 2 254.1988 156 6 255.1739 208 9 255.2108 3932 172 256.1435 168 7 256.1768 98 4 256.2131 934 40 257.1855 90 3 259.019 40 1 259.1693 372 16 263.1771 40 1 265.1941 344 15 266.1648 102 4 266.1927 38 1 267.1755 226 9 267.1992 42 1 268.1782 60 2 269.0815 48 2 271.0373 36 1 271.1717 90 3 271.1995 36 1 272.2154 42 1 273.1837 70 3 277.2299 84 3 278.0625 44 1 279.1851 50 2 280.0021 38 1 281.1885 626 27 282.1911 68 2 283.2055 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 //