ACCESSION: MSBNK-Eawag-EQ307702
RECORD_TITLE: Spiramycin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00di-1900000000-1c05fe3ef4d5d96435be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.87
69.0335 C4H5O+ 1 69.0335 -0.16
71.0491 C4H7O+ 1 71.0491 -0.86
72.0807 C4H10N+ 1 72.0808 -1.19
73.0522 C3H7NO+ 1 73.0522 -0.21
73.0648 C4H9O+ 1 73.0648 -0.43
81.0698 C6H9+ 1 81.0699 -0.45
83.0491 C5H7O+ 1 83.0491 -0.38
84.0807 C5H10N+ 1 84.0808 -0.54
85.0284 C4H5O2+ 1 85.0284 -0.42
85.0648 C5H9O+ 1 85.0648 0.1
86.06 C4H8NO+ 1 86.06 -0.82
87.044 C4H7O2+ 1 87.0441 -0.87
88.0756 C4H10NO+ 1 88.0757 -0.46
97.0648 C6H9O+ 1 97.0648 0.5
98.0964 C6H12N+ 1 98.0964 -0.26
99.0804 C6H11O+ 1 99.0804 -0.22
100.0756 C5H10NO+ 1 100.0757 -0.4
101.0597 C5H9O2+ 1 101.0597 -0.16
102.0913 C5H12NO+ 1 102.0913 -0.3
109.0648 C7H9O+ 1 109.0648 -0.2
112.0757 C6H10NO+ 1 112.0757 -0.27
113.0597 C6H9O2+ 1 113.0597 -0.32
114.0913 C6H12NO+ 1 114.0913 -0.53
115.0991 C6H13NO+ 1 115.0992 -0.31
116.0705 C5H10NO2+ 1 116.0706 -0.65
116.107 C6H14NO+ 1 116.107 0.43
126.0913 C7H12NO+ 1 126.0913 -0.4
127.0753 C7H11O2+ 1 127.0754 -0.28
128.1069 C7H14NO+ 1 128.107 -0.39
130.0863 C6H12NO2+ 1 130.0863 0.65
132.1019 C6H14NO2+ 1 132.1019 -0.04
142.1227 C8H16NO+ 1 142.1226 0.28
144.1017 C7H14NO2+ 1 144.1019 -1.7
145.0859 C7H13O3+ 1 145.0859 0.06
156.102 C8H14NO2+ 1 156.1019 0.35
158.1176 C8H16NO2+ 1 158.1176 0.03
160.1332 C8H18NO2+ 1 160.1332 0.15
172.0968 C8H14NO3+ 1 172.0968 0.06
174.1124 C8H16NO3+ 1 174.1125 -0.23
185.1324 C14H17+ 1 185.1325 -0.2
192.123 C8H18NO4+ 1 192.123 -0.23
214.1437 C11H20NO3+ 1 214.1438 -0.42
217.1589 C15H21O+ 1 217.1587 0.82
232.1544 C11H22NO4+ 1 232.1543 0.15
276.1808 C13H26NO5+ 1 276.1805 0.91
318.1913 C15H28NO6+ 1 318.1911 0.55
331.1906 C20H27O4+ 1 331.1904 0.65
522.3062 C28H44NO8+ 1 522.3061 0.01
540.3159 C28H46NO9+ 3 540.3167 -1.53
699.4436 C36H63N2O11+ 2 699.4426 1.33
843.5207 C43H75N2O14+ 1 843.5213 -0.69
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
59.0491 10944.5 3
69.0335 3786.3 1
71.0491 6463.7 1
72.0807 8511.6 2
73.0522 15991.5 4
73.0648 16239.6 4
81.0698 18994.6 5
83.0491 672871.1 198
84.0807 57656.9 17
85.0284 24999.8 7
85.0648 8065.2 2
86.06 7765.5 2
87.044 25299.7 7
88.0756 225592.5 66
97.0648 27278.4 8
98.0964 219694.7 64
99.0804 21123.4 6
100.0756 83330.5 24
101.0597 964747.3 284
102.0913 3795.4 1
109.0648 16788.6 4
112.0757 19704.5 5
113.0597 6062 1
114.0913 66528.2 19
115.0991 46866.8 13
116.0705 158731.9 46
116.107 15784.1 4
126.0913 17728.7 5
127.0753 303412.7 89
128.1069 8317.1 2
130.0863 21074.8 6
132.1019 205189.9 60
142.1227 784444.3 231
144.1017 7096.3 2
145.0859 439217.2 129
156.102 292695.3 86
158.1176 37701.7 11
160.1332 20163.3 5
172.0968 20694 6
174.1124 3384154.4 999
185.1324 5795.1 1
192.123 10563.3 3
214.1437 8664.8 2
217.1589 3593 1
232.1544 54936.6 16
276.1808 24809 7
318.1913 32087.4 9
331.1906 9313.4 2
522.3062 17168.5 5
540.3159 62596.1 18
699.4436 7060.7 2
843.5207 9150.9 2
//
