MassBank Record: EA018710



 Tylosin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018710
RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 187

CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C46H77NO17 CH$EXACT_MASS: 915.5191 CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 CH$LINK: CAS 1401-69-0 CH$LINK: CHEBI 17658 CH$LINK: KEGG C01457 CH$LINK: LIPIDMAPS LMPK04000004 CH$LINK: PUBCHEM CID:5280440 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N CH$LINK: CHEMSPIDER 4444097
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 948.5557 MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00ei-6900000000-6a8ca2fd30a8b0d86f89 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0491 C5H7O+ 1 83.0491 -0.26 88.0757 C4H10NO+ 1 88.0757 -0.34 98.0964 C6H12N+ 1 98.0964 0.04 100.0757 C5H10NO+ 1 100.0757 -0.1 101.0596 C5H9O2+ 1 101.0597 -0.95 116.0707 C5H10NO2+ 1 116.0706 1.16 132.1022 C6H14NO2+ 1 132.1019 2.01 156.1023 C8H14NO2+ 1 156.1019 2.66 174.1124 C8H16NO3+ 1 174.1125 -0.29 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 83.0491 16507.1 678 88.0757 13082.8 538 98.0964 3115 128 100.0757 2624.8 107 101.0596 3565.8 146 116.0707 5947.1 244 132.1022 2542.7 104 156.1023 3305.3 135 174.1124 24289.3 999 //