MassBank Record: RP009413



 osas#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: RP009413
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 94

CH$NAME: osas#9 CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C23H33NO10 CH$EXACT_MASS: 483.2104 CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NC[C@H](O)C1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C23H33NO10/c1-13(3-9-21(29)30)32-23-17(26)11-19(14(2)33-23)34-22(31)10-8-20(28)24-12-18(27)15-4-6-16(25)7-5-15/h4-7,13-14,17-19,23,25-27H,3,8-12H2,1-2H3,(H,24,28)(H,29,30)/t13?,14?,17?,18-,19+,23+/m0/s1 CH$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 3.104 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 482.1986 MS$FOCUSED_ION: PRECURSOR_M/Z 482.2032 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: splash10-014i-2190000000-409205bf78fe99b0707a PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 87.0245 38 28 93.0308 72 53 98.0228 204 151 99.0085 108 80 99.0459 116 86 111.0448 46 34 140.035 32 23 170.0632 34 25 172.0456 76 56 190.0909 58 43 190.2037 52 38 198.0606 30 22 216.0714 1344 999 217.0734 88 65 234.0823 136 101 247.1245 178 132 248.1304 42 31 267.1146 32 23 403.1878 32 23 432.1513 40 29 //