MassBank Record: MSBNK-BAFG-CSL2311096021
ACCESSION: MSBNK-BAFG-CSL2311096021
RECORD_TITLE: Roxithromycine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Roxithromycine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C41H76N2O15
CH$EXACT_MASS: 836.5246
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1
CH$LINK: CAS
80214-83-1
CH$LINK: INCHIKEY
RXZBMPWDPOLZGW-KMAKEOJNSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.911 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 837.5318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05o1-9500000000-9228e5a52b63c4778adb
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0588 1.1 34
57.0597 0.4 12
59.053 1.7 53
70.0683 0.6 18
72.0835 12.9 405
73.0552 0.5 15
81.0717 0.9 28
83.0512 31.8 999
83.08 0.8 25
83.0929 0.8 25
84.0824 1.5 47
87.0452 7.5 235
87.0715 0.9 28
88.0778 5.1 160
88.0946 0.5 15
98.0587 0.4 12
98.0966 19.9 625
99.081 0.4 12
99.1038 1 31
100.0769 1.9 59
109.0625 0.6 18
113.0576 4 125
114.0901 1.5 47
115.0742 0.6 18
116.0699 11.5 361
116.1058 14.8 464
123.0816 0.4 12
124.1116 0.6 18
127.075 0.5 15
158.1173 17.3 543
193.1206 0.5 15
//