ACCESSION: MSBNK-Eawag-EA019013
RECORD_TITLE: Azithromycin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 190
CH$NAME: Azithromycin
CH$NAME: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C38H72N2O12
CH$EXACT_MASS: 748.5085
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS
83905-01-5
CH$LINK: CHEBI
2955
CH$LINK: KEGG
D07486
CH$LINK: LIPIDMAPS
LMPK04000013
CH$LINK: PUBCHEM
CID:55185
CH$LINK: INCHIKEY
MQTOSJVFKKJCRP-OHJWJPDZSA-N
CH$LINK: CHEMSPIDER
49833
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 375.2626
MS$FOCUSED_ION: PRECURSOR_M/Z 749.5158
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: splash10-0089-9000000000-f6d2f88041a455c1470f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.39
58.065 C3H8N+ 1 58.0651 -1.48
70.0651 C4H8N+ 1 70.0651 -0.94
72.0807 C4H10N+ 1 72.0808 -0.63
79.0542 C6H7+ 1 79.0542 -0.59
81.0698 C6H9+ 1 81.0699 -1.07
83.049 C5H7O+ 1 83.0491 -1.1
84.0807 C5H10N+ 1 84.0808 -0.54
85.0282 C4H5O2+ 1 85.0284 -2.3
87.0678 C4H9NO+ 1 87.0679 -1.09
88.0756 C4H10NO+ 1 88.0757 -1.14
98.0963 C6H12N+ 1 98.0964 -0.87
116.1068 C6H14NO+ 1 116.107 -1.38
558.5748 C37H72N3+ 1 558.5721 4.97
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0541 2607.2 46
58.065 1876 33
70.0651 2579.4 46
72.0807 53217.1 956
79.0542 1672.9 30
81.0698 1797.5 32
83.049 55573.1 999
84.0807 5061.6 90
85.0282 1356.1 24
87.0678 1247.8 22
88.0756 5150.6 92
98.0963 16207.6 291
116.1068 1626.6 29
558.5748 3550.1 63
//
