MassBank Record: EA018704



 Tylosin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018704
RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 7500 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-5900000000-0d421fd715addb2befb7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0649 C3H8N+ 1 58.0651 -3.71 83.0491 C5H7O+ 1 83.0491 -0.98 88.0756 C4H10NO+ 1 88.0757 -1.14 98.0965 C6H12N+ 1 98.0964 0.35 100.0754 C5H10NO+ 1 100.0757 -2.5 101.0596 C5H9O2+ 1 101.0597 -1.44 114.0914 C6H12NO+ 1 114.0913 0.87 116.0706 C5H10NO2+ 1 116.0706 -0.22 127.075 C7H11O2+ 1 127.0754 -3.2 132.1019 C6H14NO2+ 1 132.1019 0.04 156.1015 C8H14NO2+ 1 156.1019 -2.47 174.1122 C8H16NO3+ 1 174.1125 -1.43 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.0649 3285.4 68 83.0491 28910.1 600 88.0756 24926.7 517 98.0965 8448.1 175 100.0754 3734.3 77 101.0596 7027.1 145 114.0914 6931.2 143 116.0706 11712.4 243 127.075 4587.8 95 132.1019 9222.1 191 156.1015 7657.4 159 174.1122 48108.3 999 //