ACCESSION: MSBNK-LCSB-LU040904
RECORD_TITLE: Roxithromycin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 409
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8464
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8462
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Roxithromycin
CH$NAME: (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C41H76N2O15
CH$EXACT_MASS: 836.5246
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
CH$LINK: CHEBI
48844
CH$LINK: PUBCHEM
CID:444037
CH$LINK: INCHIKEY
RXZBMPWDPOLZGW-HITVVWEBSA-N
CH$LINK: CHEMSPIDER
392060
AC$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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.237 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 837.5318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6692718.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0089-9100000000-6f34c78d2a2e11c8c270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.33
59.0491 C3H7O+ 1 59.0491 -0.2
61.0284 C2H5O2+ 1 61.0284 0.27
65.0385 C5H5+ 1 65.0386 -1.55
67.0542 C5H7+ 1 67.0542 -0.71
68.0494 C4H6N+ 1 68.0495 -1.71
69.0334 C4H5O+ 1 69.0335 -1.1
69.0698 C5H9+ 1 69.0699 -1.33
70.0651 C4H8N+ 1 70.0651 -0.86
71.0491 C4H7O+ 1 71.0491 -0.9
71.0729 C4H9N+ 1 71.073 -0.98
71.0855 C5H11+ 1 71.0855 -0.59
72.0807 C4H10N+ 1 72.0808 -0.78
73.0522 C3H7NO+ 1 73.0522 -0.73
73.0647 C4H9O+ 1 73.0648 -1.39
74.0601 C3H8NO+ 1 74.06 0.33
79.0542 C6H7+ 1 79.0542 -0.69
81.0699 C6H9+ 1 81.0699 -0.03
82.0652 C5H8N+ 1 82.0651 0.4
83.0491 C5H7O+ 1 83.0491 -0.41
84.0808 C5H10N+ 1 84.0808 -0.18
85.0284 C4H5O2+ 1 85.0284 0.12
85.0647 C5H9O+ 1 85.0648 -1.15
86.06 C4H8NO+ 1 86.06 0.07
86.0963 C5H12N+ 1 86.0964 -1.8
87.0441 C4H7O2+ 1 87.0441 -0.02
87.0678 C4H9NO+ 1 87.0679 -0.35
88.0757 C4H10NO+ 1 88.0757 -0.32
89.0596 C4H9O2+ 1 89.0597 -1.69
91.0542 C7H7+ 1 91.0542 -0.58
93.0699 C7H9+ 1 93.0699 0.29
94.0651 C6H8N+ 1 94.0651 0.09
95.049 C6H7O+ 1 95.0491 -1.1
95.0855 C7H11+ 1 95.0855 -0.79
96.0808 C6H10N+ 1 96.0808 -0.17
97.0647 C6H9O+ 1 97.0648 -0.85
97.1009 C7H13+ 1 97.1012 -3.14
98.0964 C6H12N+ 1 98.0964 -0.17
99.0804 C6H11O+ 1 99.0804 0.08
99.1041 C6H13N+ 1 99.1043 -1.06
100.0756 C5H10NO+ 1 100.0757 -0.69
101.047 C4H7NO2+ 1 101.0471 -1.17
101.0836 C5H11NO+ 1 101.0835 1.16
105.0697 C8H9+ 1 105.0699 -1.83
107.0854 C8H11+ 1 107.0855 -1.15
108.0807 C7H10N+ 1 108.0808 -0.29
109.0648 C7H9O+ 1 109.0648 -0.12
109.1012 C8H13+ 1 109.1012 -0.06
110.0964 C7H12N+ 1 110.0964 0.01
112.1121 C7H14N+ 1 112.1121 0.5
113.0597 C6H9O2+ 1 113.0597 -0.42
113.0834 C6H11NO+ 1 113.0835 -0.81
114.0913 C6H12NO+ 1 114.0913 -0.02
115.0752 C6H11O2+ 1 115.0754 -1.39
116.0706 C5H10NO2+ 1 116.0706 -0.19
116.1069 C6H14NO+ 1 116.107 -0.46
119.0856 C9H11+ 1 119.0855 0.26
121.1011 C9H13+ 1 121.1012 -0.3
122.0963 C8H12N+ 1 122.0964 -0.99
123.0804 C8H11O+ 1 123.0804 -0.53
124.1121 C8H14N+ 1 124.1121 0.01
125.0959 C8H13O+ 1 125.0961 -1.5
127.0753 C7H11O2+ 1 127.0754 -0.16
127.0987 C7H13NO+ 1 127.0992 -3.44
128.1067 C7H14NO+ 1 128.107 -1.9
134.0952 C9H12N+ 2 134.0964 -8.92
137.0959 C9H13O+ 1 137.0961 -1.26
138.0913 C8H12NO+ 1 138.0913 -0.21
140.1069 C8H14NO+ 1 140.107 -0.6
142.1225 C8H16NO+ 1 142.1226 -1.3
147.1164 C11H15+ 1 147.1168 -3.1
151.0749 C9H11O2+ 1 151.0754 -2.82
151.112 C10H15O+ 1 151.1117 1.57
158.1175 C8H16NO2+ 1 158.1176 -0.19
165.1274 C11H17O+ 1 165.1274 0.24
175.1111 C12H15O+ 2 175.1117 -3.44
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
58.0651 116368.4 26
59.0491 601141.6 137
61.0284 6865.9 1
65.0385 9253 2
67.0542 59245.6 13
68.0494 24275.1 5
69.0334 34774.3 7
69.0698 49953.7 11
70.0651 163446.7 37
71.0491 32158 7
71.0729 50533.7 11
71.0855 11037.4 2
72.0807 3237471.8 742
73.0522 117262.8 26
73.0647 39725.3 9
74.0601 4927.1 1
79.0542 55327 12
81.0699 157027.3 36
82.0652 10220.7 2
83.0491 4353397.5 999
84.0808 301042.5 69
85.0284 51543.7 11
85.0647 30017.9 6
86.06 38937.2 8
86.0963 15507 3
87.0441 836114.3 191
87.0678 48534.2 11
88.0757 600312.2 137
89.0596 6116.3 1
91.0542 4529.4 1
93.0699 6341.3 1
94.0651 4365.5 1
95.049 46304.5 10
95.0855 9978.4 2
96.0808 29225 6
97.0647 32139.7 7
97.1009 4740.9 1
98.0964 1718823.9 394
99.0804 29840.6 6
99.1041 51580.5 11
100.0756 100021.8 22
101.047 5567.1 1
101.0836 11487.5 2
105.0697 7237.9 1
107.0854 12068.3 2
108.0807 6244.5 1
109.0648 56952.2 13
109.1012 43907.2 10
110.0964 9890.4 2
112.1121 5589.2 1
113.0597 120047 27
113.0834 6798.8 1
114.0913 88106.8 20
115.0752 7727.4 1
116.0706 874311.2 200
116.1069 790410.5 181
119.0856 11808.9 2
121.1011 15036.7 3
122.0963 4862.8 1
123.0804 33631.8 7
124.1121 13153.9 3
125.0959 17889.2 4
127.0753 18811.6 4
127.0987 5763 1
128.1067 17155.8 3
134.0952 4701.5 1
137.0959 25937.2 5
138.0913 7352.5 1
140.1069 14151.5 3
142.1225 6001.6 1
147.1164 9622.2 2
151.0749 8099.1 1
151.112 5373.3 1
158.1175 246886.7 56
165.1274 5406.6 1
175.1111 5999.9 1
//
