ACCESSION: MSBNK-Eawag-EQ307703
RECORD_TITLE: Spiramycin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0ff9-9800000000-496fa968b77dddfe5da5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.32
69.0334 C4H5O+ 1 69.0335 -0.74
70.065 C4H8N+ 1 70.0651 -1.08
71.0491 C4H7O+ 1 71.0491 -0.44
72.0444 C3H6NO+ 1 72.0444 0.14
72.0807 C4H10N+ 1 72.0808 -0.77
73.0522 C3H7NO+ 1 73.0522 -0.76
73.0647 C4H9O+ 1 73.0648 -1.11
74.0964 C4H12N+ 1 74.0964 -0.08
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.38
84.0807 C5H10N+ 1 84.0808 -0.31
85.0284 C4H5O2+ 1 85.0284 -0.3
85.0647 C5H9O+ 1 85.0648 -1.31
86.06 C4H8NO+ 1 86.06 -0.24
87.044 C4H7O2+ 1 87.0441 -0.41
88.0756 C4H10NO+ 1 88.0757 -0.46
95.049 C6H7O+ 1 95.0491 -1.17
95.0854 C7H11+ 1 95.0855 -1.23
97.0648 C6H9O+ 1 97.0648 -0.01
98.0964 C6H12N+ 1 98.0964 -0.26
99.0804 C6H11O+ 1 99.0804 -0.42
100.0757 C5H10NO+ 1 100.0757 0
101.0597 C5H9O2+ 1 101.0597 -0.16
102.0912 C5H12NO+ 1 102.0913 -1.38
105.0698 C8H9+ 1 105.0699 -0.73
107.0856 C8H11+ 1 107.0855 0.68
109.0648 C7H9O+ 1 109.0648 0.26
111.044 C6H7O2+ 1 111.0441 -0.59
112.0757 C6H10NO+ 1 112.0757 -0.09
113.0596 C6H9O2+ 1 113.0597 -0.67
114.0913 C6H12NO+ 1 114.0913 -0.35
115.0991 C6H13NO+ 1 115.0992 -0.57
116.0705 C5H10NO2+ 1 116.0706 -0.65
116.1068 C6H14NO+ 1 116.107 -1.99
119.0855 C9H11+ 1 119.0855 0.2
124.1122 C8H14N+ 1 124.1121 0.68
126.0914 C7H12NO+ 1 126.0913 0.23
127.0753 C7H11O2+ 1 127.0754 -0.44
128.1068 C7H14NO+ 1 128.107 -1.49
130.0864 C6H12NO2+ 1 130.0863 0.96
131.0855 C10H11+ 1 131.0855 -0.36
132.1019 C6H14NO2+ 1 132.1019 0.11
133.1014 C10H13+ 1 133.1012 1.68
142.1227 C8H16NO+ 1 142.1226 0.35
143.0855 C11H11+ 1 143.0855 -0.05
144.1018 C7H14NO2+ 1 144.1019 -0.52
145.0859 C7H13O3+ 1 145.0859 0.06
145.1012 C11H13+ 1 145.1012 0.16
147.1172 C11H15+ 1 147.1168 2.47
156.1019 C8H14NO2+ 1 156.1019 0.03
157.1011 C12H13+ 1 157.1012 -0.17
158.1177 C8H16NO2+ 1 158.1176 1.04
159.1164 C12H15+ 1 159.1168 -2.62
160.1329 C8H18NO2+ 1 160.1332 -2.03
169.101 C13H13+ 1 169.1012 -1.16
172.0968 C8H14NO3+ 1 172.0968 -0.35
174.1124 C8H16NO3+ 1 174.1125 -0.23
185.132 C14H17+ 1 185.1325 -2.41
214.1437 C11H20NO3+ 1 214.1438 -0.56
232.1547 C11H22NO4+ 1 232.1543 1.49
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
59.0492 36168.1 45
69.0334 13597.2 17
70.065 23249.5 29
71.0491 8991.6 11
72.0444 8157.6 10
72.0807 29568.4 37
73.0522 79024.4 99
73.0647 16523.4 20
74.0964 1506.1 1
79.0542 18741 23
81.0699 37716.1 47
83.0491 793001.8 999
84.0807 66720.7 84
85.0284 51554.5 64
85.0647 12371.7 15
86.06 23068.6 29
87.044 83614.5 105
88.0756 588607.9 741
95.049 2932.5 3
95.0854 2065.8 2
97.0648 43876.4 55
98.0964 320198.5 403
99.0804 29631.7 37
100.0757 96779 121
101.0597 401942.9 506
102.0912 3446.6 4
105.0698 7465.4 9
107.0856 3183.2 4
109.0648 18980.6 23
111.044 6821.1 8
112.0757 23016.7 28
113.0596 4181.5 5
114.0913 113306.7 142
115.0991 77639.5 97
116.0705 241877.8 304
116.1068 15878.8 20
119.0855 1650.8 2
124.1122 2403.4 3
126.0914 24051.4 30
127.0753 75257.8 94
128.1068 8186.2 10
130.0864 13820.1 17
131.0855 2857 3
132.1019 63825.7 80
133.1014 1791.4 2
142.1227 241043.1 303
143.0855 2050.8 2
144.1018 3494.8 4
145.0859 32071.7 40
145.1012 2321 2
147.1172 2358.2 2
156.1019 139633.4 175
157.1011 2860.3 3
158.1177 6203.2 7
159.1164 1948 2
160.1329 2697.8 3
169.101 1842.7 2
172.0968 6068.7 7
174.1124 551827.3 695
185.132 1592.2 2
214.1437 5804 7
232.1547 3056 3
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