ACCESSION: MSBNK-Eawag-EA019007
RECORD_TITLE: Azithromycin; LC-ESI-ITFT; MS2; CE: 90%; 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 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 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 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-b49225aefedd44cd6acf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.39
70.0649 C4H8N+ 1 70.0651 -3.22
72.0807 C4H10N+ 1 72.0808 -1.47
79.0544 C6H7+ 1 79.0542 1.94
81.0701 C6H9+ 1 81.0699 2.88
83.049 C5H7O+ 1 83.0491 -1.46
84.0805 C5H10N+ 1 84.0808 -3.52
87.0677 C4H9NO+ 1 87.0679 -2.36
88.0755 C4H10NO+ 1 88.0757 -1.93
98.0963 C6H12N+ 1 98.0964 -1.59
116.1066 C6H14NO+ 1 116.107 -3.71
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
55.054 4783.7 49
70.0649 6969.6 72
72.0807 95933.6 993
79.0544 3517.4 36
81.0701 6322.6 65
83.049 96498.9 999
84.0805 8907.2 92
87.0677 2607.6 26
88.0755 6249.4 64
98.0963 25564.1 264
116.1066 7224.5 74
//
