ACCESSION: MSBNK-LCSB-LU040903
RECORD_TITLE: Roxithromycin; LC-ESI-QFT; MS2; CE: 45; 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 8460
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8458
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 6281425.25
MS$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$SPLASH: splash10-00si-9500000000-3f64ad4b3f0e4fb77c12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.06
59.0492 C3H7O+ 1 59.0491 0.25
61.0284 C2H5O2+ 1 61.0284 0.71
65.0385 C5H5+ 1 65.0386 -0.97
67.0542 C5H7+ 1 67.0542 -0.14
68.0495 C4H6N+ 1 68.0495 0.42
69.0335 C4H5O+ 1 69.0335 0.34
69.0699 C5H9+ 1 69.0699 -0.33
70.0651 C4H8N+ 1 70.0651 -0.97
71.0491 C4H7O+ 1 71.0491 -0.58
71.0729 C4H9N+ 1 71.073 -0.66
71.0856 C5H11+ 1 71.0855 0.38
72.0807 C4H10N+ 1 72.0808 -0.57
73.0522 C3H7NO+ 1 73.0522 -0.63
73.0647 C4H9O+ 1 73.0648 -1.29
74.06 C3H8NO+ 1 74.06 0.02
74.0965 C4H12N+ 1 74.0964 1.04
79.0541 C6H7+ 1 79.0542 -1.27
81.0699 C6H9+ 1 81.0699 0.34
82.0652 C5H8N+ 1 82.0651 0.96
83.0491 C5H7O+ 1 83.0491 -0.13
84.0808 C5H10N+ 1 84.0808 0.19
85.0284 C4H5O2+ 1 85.0284 0.39
85.0647 C5H9O+ 1 85.0648 -0.79
86.0601 C4H8NO+ 1 86.06 0.52
86.0965 C5H12N+ 1 86.0964 0.77
87.0441 C4H7O2+ 1 87.0441 0.42
88.0757 C4H10NO+ 1 88.0757 0.02
89.0597 C4H9O2+ 1 89.0597 -0.49
94.0651 C6H8N+ 1 94.0651 -0.23
95.0492 C6H7O+ 1 95.0491 0.1
95.0855 C7H11+ 1 95.0855 0.09
96.0808 C6H10N+ 1 96.0808 -0.17
97.0648 C6H9O+ 1 97.0648 0.48
97.1011 C7H13+ 1 97.1012 -1.26
98.0964 C6H12N+ 1 98.0964 0.14
99.0804 C6H11O+ 1 99.0804 -0.38
99.1042 C6H13N+ 1 99.1043 -0.52
100.0757 C5H10NO+ 1 100.0757 0.3
101.0836 C5H11NO+ 1 101.0835 0.86
102.0913 C5H12NO+ 1 102.0913 -0.23
107.0856 C8H11+ 1 107.0855 0.56
109.0649 C7H9O+ 1 109.0648 0.57
109.1012 C8H13+ 1 109.1012 0.08
110.0966 C7H12N+ 1 110.0964 1.81
112.0759 C6H10NO+ 1 112.0757 1.53
113.0597 C6H9O2+ 1 113.0597 0.19
114.0914 C6H12NO+ 1 114.0913 0.72
115.0754 C6H11O2+ 1 115.0754 0.8
116.0707 C5H10NO2+ 1 116.0706 0.47
116.1069 C6H14NO+ 1 116.107 -0.4
119.0856 C9H11+ 1 119.0855 0.45
121.1011 C9H13+ 1 121.1012 -0.74
122.0963 C8H12N+ 1 122.0964 -0.99
123.0804 C8H11O+ 1 123.0804 -0.16
124.1121 C8H14N+ 1 124.1121 0.19
125.0963 C8H13O+ 1 125.0961 1.43
127.0753 C7H11O2+ 1 127.0754 -0.1
127.099 C7H13NO+ 1 127.0992 -1.28
128.1071 C7H14NO+ 1 128.107 0.6
137.0962 C9H13O+ 1 137.0961 0.97
138.0915 C8H12NO+ 1 138.0913 0.9
140.1071 C8H14NO+ 1 140.107 0.6
142.1226 C8H16NO+ 1 142.1226 -0.22
143.1065 C8H15O2+ 1 143.1067 -1.01
147.1171 C11H15+ 1 147.1168 1.67
151.0755 C9H11O2+ 1 151.0754 0.92
154.1228 C9H16NO+ 1 154.1226 0.84
155.1066 C9H15O2+ 1 155.1067 -0.29
158.1176 C8H16NO2+ 1 158.1176 0.1
164.1071 C10H14NO+ 1 164.107 0.52
165.0907 C10H13O2+ 1 165.091 -1.65
165.1274 C11H17O+ 1 165.1274 0.33
175.1118 C12H15O+ 2 175.1117 0.22
176.128 C8H18NO3+ 2 176.1281 -0.59
183.1017 C10H15O3+ 2 183.1016 0.45
192.1385 C12H18NO+ 2 192.1383 1.01
193.1221 C12H17O2+ 2 193.1223 -0.92
210.1491 C12H20NO2+ 3 210.1489 1.09
211.1327 C12H19O3+ 3 211.1329 -1.03
221.1174 C13H17O3+ 3 221.1172 0.91
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
58.0651 110852.5 22
59.0492 407617.3 83
61.0284 6953.5 1
65.0385 5155.5 1
67.0542 27155.9 5
68.0495 14327.9 2
69.0335 33745.8 6
69.0699 44269.7 9
70.0651 96558.4 19
71.0491 24748.1 5
71.0729 38813.4 7
71.0856 16767.1 3
72.0807 2767874.5 564
73.0522 66213.3 13
73.0647 34040.9 6
74.06 7121.2 1
74.0965 5711 1
79.0541 27216.2 5
81.0699 106582.8 21
82.0652 8064.4 1
83.0491 4896126.5 999
84.0808 150784.3 30
85.0284 46041.5 9
85.0647 34703.1 7
86.0601 28659.3 5
86.0965 15887 3
87.0441 988326.9 201
88.0757 532569.2 108
89.0597 26906.7 5
94.0651 5339 1
95.0492 60477 12
95.0855 9017.3 1
96.0808 19558.8 3
97.0648 48828.9 9
97.1011 7654.1 1
98.0964 2249783.2 459
99.0804 37297.7 7
99.1042 85539.8 17
100.0757 225882.9 46
101.0836 16104.6 3
102.0913 5240 1
107.0856 12075 2
109.0649 55550 11
109.1012 39812.7 8
110.0966 15660.5 3
112.0759 9156.2 1
113.0597 498384.6 101
114.0914 203291.3 41
115.0754 53586.3 10
116.0707 2294197.5 468
116.1069 2045011.5 417
119.0856 9486.1 1
121.1011 22326.8 4
122.0963 6288.1 1
123.0804 46735.9 9
124.1121 21160 4
125.0963 30930.5 6
127.0753 84681.8 17
127.099 7352 1
128.1071 41799.2 8
137.0962 27117.1 5
138.0915 10903.9 2
140.1071 37390.2 7
142.1226 27911.2 5
143.1065 5558.5 1
147.1171 6339.1 1
151.0755 18297.8 3
154.1228 12056.2 2
155.1066 8294.5 1
158.1176 2355225.2 480
164.1071 10899.4 2
165.0907 8940.1 1
165.1274 9583.3 1
175.1118 12663.7 2
176.128 20140.1 4
183.1017 5348.6 1
192.1385 13464.5 2
193.1221 25974.6 5
210.1491 9021.3 1
211.1327 11412.3 2
221.1174 11136.4 2
//
