MassBank Record: EA018703



 Tylosin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018703
RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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: splash10-00di-1900000000-0dd705078b3b52e60d15 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -1.65 83.0491 C5H7O+ 1 83.0491 -0.62 88.0756 C4H10NO+ 1 88.0757 -0.8 98.0965 C6H12N+ 1 98.0964 0.45 100.0753 C5H10NO+ 1 100.0757 -4.1 101.0596 C5H9O2+ 1 101.0597 -1.44 116.0708 C5H10NO2+ 1 116.0706 2.02 127.0756 C7H11O2+ 1 127.0754 2.23 132.1017 C6H14NO2+ 1 132.1019 -1.25 145.0858 C7H13O3+ 1 145.0859 -1.04 156.1018 C8H14NO2+ 1 156.1019 -0.67 174.1124 C8H16NO3+ 1 174.1125 -0.63 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.065 3484.4 12 83.0491 31434.7 116 88.0756 11491.9 42 98.0965 11567.3 42 100.0753 5214.9 19 101.0596 22613.1 83 116.0708 4273.1 15 127.0756 11476.6 42 132.1017 23844.7 88 145.0858 4735.1 17 156.1018 25346.9 93 174.1124 269643.8 999 //