MassBank Record: RP013501



 Retinoic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP013501
RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-0udi-0449000000-2d80cfd7f9de3b245952 PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 69.0693 856 5 81.0694 2744 17 82.073 178 1 83.0853 382 2 85.064 2342 14 87.0438 180 1 93.0692 838 5 95.085 4658 29 97.1007 326 2 109.0645 282 1 109.101 2784 17 110.1053 374 2 111.0449 246 1 111.0814 286 1 111.116 1018 6 113.0603 336 2 119.0846 574 3 121.1012 636 4 123.1167 18956 120 124.1199 1632 10 127.0752 1284 8 127.1113 266 1 135.1165 214 1 139.0767 172 1 143.0851 164 1 145.1017 444 2 147.1163 352 2 153.0924 210 1 157.1018 506 3 159.1159 1338 8 160.1234 278 1 161.0958 4798 30 161.1324 1208 7 162.0995 394 2 163.0761 196 1 163.111 158 1 164.0833 636 4 167.1066 234 1 171.1178 482 3 172.0875 210 1 173.0948 1794 11 173.1324 822 5 174.0991 278 1 174.1359 348 2 175.1105 210 1 175.1484 1036 6 176.0826 178 1 176.1552 504 3 177.0912 3046 19 177.1633 790 5 179.1061 20376 129 183.1167 364 2 183.1362 158 1 185.095 208 1 185.132 758 4 187.1118 924 5 187.1482 572 3 188.1509 168 1 189.0906 186 1 189.1275 228 1 190.1713 262 1 191.1068 3090 19 197.1327 902 5 199.1107 264 1 199.1471 1000 6 200.1556 172 1 201.1635 3922 25 202.1684 626 3 203.1072 640 4 203.1801 198 1 204.1152 262 1 205.1222 10672 68 207.1375 296 1 209.1325 242 1 211.1124 204 1 211.1489 192 1 212.1175 186 1 213.1279 344 2 213.1639 432 2 214.1678 226 1 215.1061 232 1 215.1789 256 1 217.1235 762 4 218.129 454 2 219.1379 1164 7 225.1273 424 2 227.1437 356 2 229.122 1008 6 230.1303 632 4 231.1371 884 5 239.1788 430 2 241.1583 1204 7 241.194 1320 8 242.1606 378 2 243.138 3860 24 245.1527 1834 11 253.1952 812 5 255.1749 346 2 255.2106 6208 39 256.2138 1180 7 257.153 882 5 259.17 312 1 265.1951 226 1 281.1904 598 3 282.1937 214 1 283.2055 9720 61 284.209 1434 9 285.1857 1770 11 299.2005 30134 192 300.2066 16664 106 301.2162 156630 999 //