ACCESSION: MSBNK-LCSB-LU040905
RECORD_TITLE: Roxithromycin; LC-ESI-QFT; MS2; CE: 75; 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 8435
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8434
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 6749365.75
MS$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$SPLASH: splash10-0089-9000000000-569f617c9b32ecd05d30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.39
59.0492 C3H7O+ 1 59.0491 0.38
61.0283 C2H5O2+ 1 61.0284 -1.04
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.54
68.0494 C4H6N+ 1 68.0495 -1.04
69.0335 C4H5O+ 1 69.0335 0.01
69.0698 C5H9+ 1 69.0699 -0.66
70.0651 C4H8N+ 1 70.0651 0.12
71.0127 C3H3O2+ 1 71.0128 -0.36
71.0491 C4H7O+ 1 71.0491 -0.05
71.0729 C4H9N+ 1 71.073 -0.12
71.0856 C5H11+ 1 71.0855 0.38
72.0808 C4H10N+ 1 72.0808 -0.15
73.0522 C3H7NO+ 1 73.0522 -0.52
73.0647 C4H9O+ 1 73.0648 -0.77
74.0601 C3H8NO+ 1 74.06 0.84
74.0965 C4H12N+ 1 74.0964 0.84
79.0542 C6H7+ 1 79.0542 0.08
81.0699 C6H9+ 1 81.0699 0.63
82.0652 C5H8N+ 1 82.0651 1.14
83.0492 C5H7O+ 1 83.0491 0.23
84.0808 C5H10N+ 1 84.0808 0.55
85.0284 C4H5O2+ 1 85.0284 0.39
85.0647 C5H9O+ 1 85.0648 -1.42
86.0601 C4H8NO+ 1 86.06 0.69
86.0964 C5H12N+ 1 86.0964 0.15
87.0441 C4H7O2+ 1 87.0441 0.86
87.0679 C4H9NO+ 1 87.0679 0.71
88.0757 C4H10NO+ 1 88.0757 0.54
89.0597 C4H9O2+ 1 89.0597 0.36
91.0543 C7H7+ 1 91.0542 1.18
93.07 C7H9+ 1 93.0699 1.69
94.0652 C6H8N+ 1 94.0651 0.74
95.0491 C6H7O+ 1 95.0491 -0.14
95.0857 C7H11+ 1 95.0855 1.54
96.0808 C6H10N+ 1 96.0808 -0.25
97.065 C6H9O+ 1 97.0648 1.66
98.0965 C6H12N+ 1 98.0964 0.53
99.0806 C6H11O+ 1 99.0804 1.24
99.1042 C6H13N+ 1 99.1043 -0.29
100.0757 C5H10NO+ 1 100.0757 0.37
101.0836 C5H11NO+ 1 101.0835 1.16
105.07 C8H9+ 1 105.0699 0.71
107.0857 C8H11+ 1 107.0855 1.7
109.0648 C7H9O+ 1 109.0648 0.36
109.1012 C8H13+ 1 109.1012 0.22
112.1121 C7H14N+ 1 112.1121 0.09
113.0598 C6H9O2+ 1 113.0597 1.07
113.0837 C6H11NO+ 1 113.0835 1.29
114.0915 C6H12NO+ 1 114.0913 1.65
116.0707 C5H10NO2+ 1 116.0706 0.6
116.107 C6H14NO+ 1 116.107 0.46
119.0858 C9H11+ 1 119.0855 1.99
121.1014 C9H13+ 1 121.1012 1.78
122.0967 C8H12N+ 1 122.0964 2.57
123.0803 C8H11O+ 1 123.0804 -1.15
125.0961 C8H13O+ 1 125.0961 0.21
127.0991 C7H13NO+ 1 127.0992 -0.56
128.1074 C7H14NO+ 1 128.107 2.98
137.0963 C9H13O+ 1 137.0961 1.86
138.0916 C8H12NO+ 1 138.0913 1.78
158.1176 C8H16NO2+ 1 158.1176 0.19
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
58.0651 133218.4 36
59.0492 512782.1 138
61.0283 8760.4 2
65.0386 16967.9 4
67.0543 74404.1 20
68.0494 46377.6 12
69.0335 36314.7 9
69.0698 40877.4 11
70.0651 236364.3 63
71.0127 5053.5 1
71.0491 35589.2 9
71.0729 54244.8 14
71.0856 10980.9 2
72.0808 3465600.8 938
73.0522 167745.1 45
73.0647 35597.1 9
74.0601 8112 2
74.0965 5189.4 1
79.0542 86556.2 23
81.0699 147839.9 40
82.0652 10105.7 2
83.0492 3689623 999
84.0808 438031.7 118
85.0284 52940.4 14
85.0647 24487.5 6
86.0601 44960.5 12
86.0964 11305 3
87.0441 389826.2 105
87.0679 74601.1 20
88.0757 449401.8 121
89.0597 5575.5 1
91.0543 13201.3 3
93.07 7784.3 2
94.0652 5705 1
95.0491 31886.5 8
95.0857 11044.4 2
96.0808 18121.1 4
97.065 16554.8 4
98.0965 1253435.9 339
99.0806 13240.7 3
99.1042 30722.1 8
100.0757 38538.8 10
101.0836 4803.4 1
105.07 13652.4 3
107.0857 12357.3 3
109.0648 50855.6 13
109.1012 23620.4 6
112.1121 3926 1
113.0598 17184.3 4
113.0837 6956.3 1
114.0915 26518.9 7
116.0707 255956.1 69
116.107 220508.3 59
119.0858 21457.9 5
121.1014 5854.3 1
122.0967 4267.5 1
123.0803 26384.9 7
125.0961 4052.8 1
127.0991 7382.3 1
128.1074 4600.1 1
137.0963 10639.2 2
138.0916 6955.8 1
158.1176 29315.2 7
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