ACCESSION: MSBNK-BGC_Munich-RP013503
RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-9500000000-99525365cdd8025f1b71
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  63.0108 64 1
  77.0381 1584 25
  78.0429 112 1
  79.0536 11832 193
  80.0583 392 6
  81.0692 61156 999
  83.0484 392 6
  85.0643 840 13
  87.0433 78 1
  91.0537 7948 129
  92.0577 778 12
  93.0695 5640 92
  95.0485 956 15
  95.0853 9528 155
  96.08 64 1
  96.0889 386 6
  97.0639 494 8
  97.1017 100 1
  99.0804 142 2
  100.0886 74 1
  103.0537 506 8
  105.0696 7852 128
  107.0853 2746 44
  109.0642 470 7
  109.1009 680 11
  111.0801 370 6
  111.1172 70 1
  112.1004 62 1
  115.0142 74 1
  115.0535 274 4
  116.0576 172 2
  117.0698 1000 16
  118.0771 118 1
  119.0594 98 1
  119.0857 1826 29
  120.0901 256 4
  121.0653 560 9
  121.1008 1166 19
  121.1333 78 1
  122.0684 290 4
  123.1164 5636 92
  124.1198 352 5
  129.0693 570 9
  130.0781 264 4
  131.0848 906 14
  133.1008 1148 18
  134.1037 198 3
  135.2113 92 1
  141.0698 538 8
  142.0767 594 9
  143.0847 1146 18
  144.0932 714 11
  145.0651 390 6
  145.1007 1710 27
  146.0721 646 10
  146.1082 334 5
  147.1154 300 4
  148.9969 62 1
  151.0051 76 1
  152.0625 316 5
  153.0691 268 4
  155.0853 810 13
  156.0921 1074 17
  157.0633 254 4
  157.1002 2308 37
  158.0721 500 8
  158.1082 700 11
  159.0791 502 8
  159.1162 3622 59
  160.1199 586 9
  161.0959 2180 35
  161.1311 710 11
  162.0988 212 3
  163.0763 130 2
  165.0694 198 3
  166.0771 242 3
  168.0926 336 5
  169.0624 218 3
  169.1005 1318 21
  170.0723 148 2
  170.108 1014 16
  171.0791 544 8
  171.1162 1492 24
  172.0877 714 11
  172.122 206 3
  173.095 294 4
  173.1324 986 16
  174.0999 166 2
  174.1368 252 4
  175.1485 184 3
  177.0924 122 1
  180.0876 162 2
  181.0641 68 1
  181.0996 374 6
  182.0717 66 1
  182.108 278 4
  183.0803 224 3
  183.1159 802 13
  184.0901 384 6
  184.1244 336 5
  185.0944 1004 16
  185.1317 850 13
  186.1029 146 2
  186.1355 300 4
  187.1112 220 3
  187.1478 1062 17
  188.1166 104 1
  188.1517 154 2
  189.1242 74 1
  193.0972 156 2
  194.1076 114 1
  195.082 112 1
  195.1178 248 4
  196.0893 176 2
  196.1213 106 1
  197.0959 138 2
  197.1323 406 6
  198.1049 146 2
  198.1393 358 5
  199.1091 168 2
  199.147 430 7
  201.0899 70 1
  201.1229 62 1
  201.1635 252 4
  202.1709 64 1
  207.1152 184 3
  208.0848 92 1
  209.0963 66 1
  209.1315 102 1
  210.1023 152 2
  210.1377 74 1
  211.1106 136 2
  211.1485 266 4
  212.1194 114 1
  212.1539 116 1
  213.1258 218 3
  213.1648 120 1
  215.1067 68 1
  223.1088 76 1
  225.1611 222 3
  226.1698 74 1
  227.0688 80 1
  227.0859 68 1
  229.1215 106 1
  241.197 66 1
  253.1606 116 1
  256.1439 66 1
  271.1708 200 3
//