MassBank Record: RP009303



 tsas#9; 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: RP009303
RECORD_TITLE: tsas#9; 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 93

CH$NAME: tsas#9 CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C23H33NO9 CH$EXACT_MASS: 467.2155 CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NCCC1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C23H33NO9/c1-14(3-9-21(28)29)31-23-18(26)13-19(15(2)32-23)33-22(30)10-8-20(27)24-12-11-16-4-6-17(25)7-5-16/h4-7,14-15,18-19,23,25-26H,3,8-13H2,1-2H3,(H,24,27)(H,28,29)/t14?,15?,18?,19-,23-/m1/s1 CH$LINK: INCHIKEY VQYVTRPNVGUOGV-WLAKMJJWSA-N
AC$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 3.376 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1599 MS$FOCUSED_ION: PRECURSOR_M/Z 468.2228 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: splash10-00di-0390000000-4cf5c3409b4ceb7bfb83 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 53.0389 84 1 57.0324 72 1 59.0473 186 3 59.1673 66 1 65.0386 118 2 67.0536 1386 24 68.0578 164 2 69.0335 94 1 71.0484 98 1 75.1621 70 1 77.0381 130 2 82.0038 66 1 83.0486 2102 36 85.0646 832 14 87.9902 58 1 91.0539 110 1 93.0692 490 8 94.0742 64 1 95.0485 938 16 96.0529 128 2 100.0388 1058 18 100.998 64 1 101.0226 612 10 101.0592 898 15 102.0756 68 1 111.2553 58 1 113.0601 912 15 116.0092 64 1 118.0654 104 1 119.0713 66 1 120.1719 60 1 121.0648 18380 320 122.0686 1484 25 125.1056 64 1 126.053 58 1 134.0008 76 1 138.033 58 1 138.0903 252 4 138.0982 142 2 139.0979 68 1 145.0446 72 1 151.9602 76 1 156.04 88 1 164.2491 66 1 165.1844 76 1 167.2068 62 1 169.208 74 1 173.0961 64 1 175.1112 632 11 176.1859 62 1 177.1094 70 1 178.2372 80 1 179.1629 80 1 182.0339 84 1 182.2611 72 1 183.1798 100 1 184.2253 86 1 186.9969 66 1 190.1603 62 1 190.1688 64 1 191.0999 60 1 195.061 60 1 195.0783 64 1 195.974 126 2 196.2081 82 1 199.9932 78 1 204.1701 62 1 204.2244 58 1 205.0846 64 1 210.1983 58 1 217.1297 62 1 218.1061 62 1 220.0965 57332 999 221.1006 6406 111 222.1032 434 7 232.0977 200 3 233.0159 72 1 238.1072 11892 207 239.1099 1774 30 240.1141 188 3 244.2123 72 1 250.1072 70 1 274.1426 244 4 275.1522 98 1 292.1544 308 5 350.1618 330 5 351.1603 94 1 382.0049 62 1 //