MassBank Record: RP009302



 tsas#9; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009302
RECORD_TITLE: tsas#9; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0uki-0094000000-52e6c831191d230629aa PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 81.0653 112 1 82.1923 136 1 83.0476 90 1 85.0133 78 1 85.0639 102 1 95.0485 468 6 101.0596 278 3 113.06 548 7 115.0181 86 1 120.2459 98 1 121.066 662 8 121.195 92 1 122.2248 82 1 126.0302 104 1 128.0939 100 1 136.0857 78 1 140.0909 94 1 147.1177 130 1 148.2115 86 1 150.0665 86 1 153.0005 78 1 153.0089 100 1 153.9783 104 1 154.1864 82 1 157.0863 78 1 164.1561 104 1 166.1208 78 1 171.0427 124 1 171.073 150 1 172.009 108 1 175.1109 182 2 177.2422 110 1 179.0264 106 1 182.0855 92 1 187.0622 84 1 190.0452 78 1 192.0606 92 1 192.1347 128 1 192.27 100 1 193.1844 78 1 194.1934 80 1 195.993 124 1 196.2337 84 1 198.9913 114 1 201.0409 84 1 203.9988 128 1 204.0244 84 1 204.0915 94 1 206.1333 94 1 211.0122 120 1 213.9995 108 1 215.1272 88 1 220.0964 61524 804 221.1 6816 89 222.0244 82 1 222.1031 436 5 229.0305 106 1 237.1172 90 1 238.107 76356 999 239.1104 10462 136 240.1141 920 12 241.119 96 1 241.2242 106 1 250.1063 256 3 250.1451 78 1 274.1425 262 3 276.182 82 1 281.2146 108 1 286.1677 94 1 292.154 5606 73 293.1586 778 10 294.1625 94 1 307.9934 80 1 314.138 128 1 319.1151 98 1 332.1408 108 1 332.1527 92 1 338.0835 112 1 340.2025 82 1 350.1596 72822 952 351.1631 15908 208 352.1658 1882 24 353.1717 116 1 //