ACCESSION: MSBNK-Eawag-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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
