MassBank Record: RP009411



 osas#9; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009411
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 10; 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 10 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: splash10-001i-0010900000-c5f7557b0505d47e2b02 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 234.0805 30 8 247.1239 268 72 248.1263 100 27 257.2042 38 10 278.0668 28 7 351.9863 40 10 369.0334 34 9 415.2115 38 10 445.0707 28 7 464.1909 174 46 465.1962 68 18 481.1576 30 8 483.2022 3700 999 //