ACCESSION: MSBNK-LCSB-LU040906
RECORD_TITLE: Roxithromycin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 8421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8419
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8772440
MS$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$SPLASH: splash10-0089-9000000000-e6bd6b3bb8ee854884e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.59
59.0492 C3H7O+ 1 59.0491 0.38
61.0284 C2H5O2+ 1 61.0284 0.21
65.0386 C5H5+ 1 65.0386 -0.38
67.0542 C5H7+ 1 67.0542 0.09
68.0495 C4H6N+ 1 68.0495 -0.14
69.0335 C4H5O+ 1 69.0335 0.67
69.0699 C5H9+ 1 69.0699 -0.11
70.0651 C4H8N+ 1 70.0651 -0.1
71.0125 C3H3O2+ 1 71.0128 -3.48
71.0491 C4H7O+ 1 71.0491 -0.47
71.0729 C4H9N+ 1 71.073 -0.34
71.0856 C5H11+ 1 71.0855 1.66
72.0808 C4H10N+ 1 72.0808 -0.15
73.0522 C3H7NO+ 1 73.0522 0
73.0647 C4H9O+ 1 73.0648 -1.71
79.0542 C6H7+ 1 79.0542 0.08
81.0699 C6H9+ 1 81.0699 0.53
82.0652 C5H8N+ 1 82.0651 0.4
83.0492 C5H7O+ 1 83.0491 0.33
84.0808 C5H10N+ 1 84.0808 0.64
85.0285 C4H5O2+ 1 85.0284 0.56
85.0648 C5H9O+ 1 85.0648 0.19
86.0601 C4H8NO+ 1 86.06 0.78
86.0965 C5H12N+ 1 86.0964 0.59
87.0441 C4H7O2+ 1 87.0441 0.6
87.0679 C4H9NO+ 1 87.0679 0.18
88.0757 C4H10NO+ 1 88.0757 0.28
91.0542 C7H7+ 1 91.0542 -0.16
93.0699 C7H9+ 1 93.0699 -0.04
94.0653 C6H8N+ 1 94.0651 1.55
95.0493 C6H7O+ 1 95.0491 1.47
95.0856 C7H11+ 1 95.0855 0.57
96.0809 C6H10N+ 1 96.0808 1.1
97.065 C6H9O+ 1 97.0648 2.45
98.0965 C6H12N+ 1 98.0964 0.45
99.0806 C6H11O+ 1 99.0804 1.24
99.1043 C6H13N+ 1 99.1043 0.72
100.0757 C5H10NO+ 1 100.0757 0.22
101.0471 C4H7NO2+ 1 101.0471 -0.49
105.0701 C8H9+ 1 105.0699 1.87
107.0859 C8H11+ 1 107.0855 3.34
108.0809 C7H10N+ 1 108.0808 1.4
109.0649 C7H9O+ 1 109.0648 1.06
109.1013 C8H13+ 1 109.1012 1.06
113.06 C6H9O2+ 1 113.0597 2.55
114.0913 C6H12NO+ 1 114.0913 -0.35
116.0707 C5H10NO2+ 1 116.0706 0.47
116.1071 C6H14NO+ 1 116.107 0.79
119.0856 C9H11+ 1 119.0855 0.26
122.0963 C8H12N+ 1 122.0964 -0.87
123.0806 C8H11O+ 1 123.0804 1.14
134.0967 C9H12N+ 1 134.0964 1.89
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
58.0652 126494.8 47
59.0492 248828.8 93
61.0284 9429.1 3
65.0386 34230.8 12
67.0542 79269.6 29
68.0495 67289.5 25
69.0335 28670.9 10
69.0699 26918 10
70.0651 253176.7 94
71.0125 4029 1
71.0491 23419.5 8
71.0729 43884.7 16
71.0856 4609.9 1
72.0808 2667631 999
73.0522 165028.8 61
73.0647 26730 10
79.0542 99870 37
81.0699 113250.8 42
82.0652 19755.7 7
83.0492 2286084.2 856
84.0808 453713.1 169
85.0285 36017.6 13
85.0648 12776.9 4
86.0601 26733.5 10
86.0965 5071.2 1
87.0441 99889.1 37
87.0679 75068.5 28
88.0757 226471.2 84
91.0542 22274.5 8
93.0699 7382.2 2
94.0653 10595.1 3
95.0493 22661.6 8
95.0856 9497.2 3
96.0809 12347.8 4
97.065 6454.3 2
98.0965 765118.7 286
99.0806 7059.3 2
99.1043 7581.7 2
100.0757 15043.3 5
101.0471 4772.2 1
105.0701 15573.9 5
107.0859 3727.1 1
108.0809 7754.9 2
109.0649 42398.5 15
109.1013 9638.1 3
113.06 4307.9 1
114.0913 8808.2 3
116.0707 54950.8 20
116.1071 46935.3 17
119.0856 13470.2 5
122.0963 4773.9 1
123.0806 8028 3
134.0967 3980.1 1
//
