ACCESSION: MSBNK-BGC_Munich-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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
//