ACCESSION: MSBNK-Eawag-EQ307701
RECORD_TITLE: Spiramycin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3077
CH$NAME: Spiramycin
CH$NAME: 2-[(4R,5S,6S,7R,9R,10R,16R)-6-[4-(dimethylamino)-5-[4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyl-oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-4-oxidanyl-2-oxidanylidene-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C43H74N2O14
CH$EXACT_MASS: 842.51400
CH$SMILES: O=CC[C@@H]4[C@H](OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C2O)C)[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC3OC(C)C(N(C)C)CC3)[C@H](C)C4
CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1
CH$LINK: CAS
8025-81-8
CH$LINK: PUBCHEM
CID:6713975
CH$LINK: INCHIKEY
ACTOXUHEUCPTEW-JMRHEKERSA-N
CH$LINK: CHEMSPIDER
24589373
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 438.2777
MS$FOCUSED_ION: PRECURSOR_M/Z 843.5213
MS$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 1.9.6
PK$SPLASH: splash10-0006-0100000090-f7e745c97c8347c7d084
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0491 C5H7O+ 1 83.0491 -0.62
101.0597 C5H9O2+ 1 101.0597 -0.45
127.0753 C7H11O2+ 1 127.0754 -0.44
132.1017 C6H14NO2+ 1 132.1019 -1.78
142.1226 C8H16NO+ 1 142.1226 0
145.0859 C7H13O3+ 1 145.0859 -0.21
158.1174 C8H16NO2+ 1 158.1176 -1.04
160.1331 C8H18NO2+ 1 160.1332 -0.84
174.1124 C8H16NO3+ 1 174.1125 -0.4
276.1807 C13H26NO5+ 1 276.1805 0.51
318.191 C15H28NO6+ 1 318.1911 -0.45
349.2006 C20H29O5+ 1 349.201 -1.03
522.3055 C28H44NO8+ 3 522.3061 -1.16
540.3166 C28H46NO9+ 2 540.3167 -0.29
684.3943 C35H58NO12+ 1 684.3954 -1.6
699.4423 C36H63N2O11+ 2 699.4426 -0.47
843.5205 C43H75N2O14+ 1 843.5213 -0.91
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
83.0491 21245 4
101.0597 39519.8 8
127.0753 43026.7 9
132.1017 14965.2 3
142.1226 227884.1 47
145.0859 90654.5 19
158.1174 5396.7 1
160.1331 11764 2
174.1124 431491.3 90
276.1807 11124.7 2
318.191 140711.7 29
349.2006 7356.4 1
522.3055 26677.8 5
540.3166 134657 28
684.3943 78466.7 16
699.4423 131998 27
843.5205 4761494.8 999
//
