MassBank Record: RP013503



 Retinoic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //