ACCESSION: MSBNK-Eawag-EQ307705
RECORD_TITLE: Spiramycin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-014l-0900000000-c70235da47a22dd3f5b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0706 C5H10NO2+ 1 116.0706 -0.22
117.0698 C9H9+ 1 117.0699 -0.48
119.0854 C9H11+ 1 119.0855 -1.15
124.112 C8H14N+ 1 124.1121 -0.21
126.0913 C7H12NO+ 1 126.0913 0
127.0754 C7H11O2+ 1 127.0754 0.5
127.0993 C7H13NO+ 1 127.0992 1.06
128.1072 C7H14NO+ 1 128.107 1.79
129.0699 C10H9+ 1 129.0699 0.34
130.086 C6H12NO2+ 1 130.0863 -2.11
131.0857 C10H11+ 1 131.0855 1.63
132.1021 C6H14NO2+ 1 132.1019 1.85
142.1227 C8H16NO+ 1 142.1226 0.35
143.0854 C11H11+ 1 143.0855 -0.82
155.0854 C12H11+ 1 155.0855 -0.62
156.102 C8H14NO2+ 1 156.1019 0.61
159.1166 C12H15+ 1 159.1168 -1.49
174.1123 C8H16NO3+ 1 174.1125 -1.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.0706 29180.8 999
117.0698 887 30
119.0854 990.6 33
124.112 1622.4 55
126.0913 2706.2 92
127.0754 1926.5 65
127.0993 1518.4 51
128.1072 1436.5 49
129.0699 1296 44
130.086 838.5 28
131.0857 1627 55
132.1021 1802 61
142.1227 27399.4 938
143.0854 867.3 29
155.0854 1609.7 55
156.102 5248.5 179
159.1166 1040.3 35
174.1123 11875.5 406
//
