ACCESSION: MSBNK-LCSB-LU040902
RECORD_TITLE: Roxithromycin; LC-ESI-QFT; MS2; CE: 30; 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 8482
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8478
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 7732671.5
MS$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$SPLASH: splash10-0aor-3900000000-2fbafaef4df7263081da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.07
59.0491 C3H7O+ 1 59.0491 -0.33
69.0698 C5H9+ 1 69.0699 -0.77
70.0649 C4H8N+ 1 70.0651 -2.82
71.0729 C4H9N+ 1 71.073 -0.23
72.0807 C4H10N+ 1 72.0808 -0.57
73.0522 C3H7NO+ 1 73.0522 -0.63
73.0648 C4H9O+ 1 73.0648 -0.56
81.0699 C6H9+ 1 81.0699 0.25
83.0491 C5H7O+ 1 83.0491 -0.23
84.0808 C5H10N+ 1 84.0808 -0.09
85.0284 C4H5O2+ 1 85.0284 -0.6
85.0648 C5H9O+ 1 85.0648 -0.07
87.0441 C4H7O2+ 1 87.0441 -0.02
88.0757 C4H10NO+ 1 88.0757 -0.24
89.0597 C4H9O2+ 1 89.0597 -0.32
95.0492 C6H7O+ 1 95.0491 0.34
97.0648 C6H9O+ 1 97.0648 0.4
98.0964 C6H12N+ 1 98.0964 0.14
99.0804 C6H11O+ 1 99.0804 0.08
99.1043 C6H13N+ 1 99.1043 0.33
100.0757 C5H10NO+ 1 100.0757 -0.16
109.0648 C7H9O+ 1 109.0648 0.02
109.1011 C8H13+ 1 109.1012 -0.41
113.0597 C6H9O2+ 1 113.0597 0.19
114.0914 C6H12NO+ 1 114.0913 0.78
115.0754 C6H11O2+ 1 115.0754 0.4
116.0707 C5H10NO2+ 1 116.0706 0.86
116.1069 C6H14NO+ 1 116.107 -0.4
121.1012 C9H13+ 1 121.1012 0.01
123.0804 C8H11O+ 1 123.0804 -0.53
125.0961 C8H13O+ 1 125.0961 0.39
127.0754 C7H11O2+ 1 127.0754 0.26
128.107 C7H14NO+ 1 128.107 0.12
140.1069 C8H14NO+ 1 140.107 -0.71
142.1227 C8H16NO+ 1 142.1226 0.53
143.1068 C8H15O2+ 1 143.1067 1.12
158.1175 C8H16NO2+ 1 158.1176 -0.1
176.128 C8H18NO3+ 2 176.1281 -0.85
180.1383 C11H18NO+ 2 180.1383 -0.1
183.102 C10H15O3+ 2 183.1016 2.53
193.1222 C12H17O2+ 2 193.1223 -0.76
210.1491 C12H20NO2+ 3 210.1489 0.95
211.1328 C12H19O3+ 3 211.1329 -0.31
221.1176 C13H17O3+ 3 221.1172 1.74
246.1703 C12H24NO4+ 4 246.17 1.27
380.2436 C21H34NO5+ 6 380.2431 1.23
398.254 C21H36NO6+ 5 398.2537 0.78
410.2545 C22H36NO6+ 6 410.2537 1.85
416.2653 C21H38NO7+ 6 416.2643 2.49
446.2751 C22H40NO8+ 7 446.2748 0.66
555.3654 C29H51N2O8+ 9 555.364 2.62
679.4382 C33H63N2O12+ 7 679.4376 0.89
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
58.0651 42231.9 3
59.0491 80448.1 7
69.0698 19653.6 1
70.0649 25584.8 2
71.0729 12819.5 1
72.0807 907798.6 85
73.0522 18625 1
73.0648 15518.2 1
81.0699 45944 4
83.0491 3611318.2 339
84.0808 39696.9 3
85.0284 18320.9 1
85.0648 15690.2 1
87.0441 204503.5 19
88.0757 165218 15
89.0597 49675 4
95.0492 37104.6 3
97.0648 22457.3 2
98.0964 1227128.1 115
99.0804 54400.3 5
99.1043 19026.3 1
100.0757 177631 16
109.0648 23460.3 2
109.1011 20358.9 1
113.0597 667438.6 62
114.0914 131560.9 12
115.0754 198090 18
116.0707 1765695.6 166
116.1069 3585031.8 337
121.1012 13022.3 1
123.0804 57741 5
125.0961 36334 3
127.0754 305267 28
128.107 24927.5 2
140.1069 33318.6 3
142.1227 84754 7
143.1068 12221.2 1
158.1175 10620866 999
176.128 72929.6 6
180.1383 13869.6 1
183.102 12542.8 1
193.1222 41965 3
210.1491 14720.5 1
211.1328 18073.9 1
221.1176 32376.5 3
246.1703 14025.3 1
380.2436 63235.2 5
398.254 75592.3 7
410.2545 32557.2 3
416.2653 21540.9 2
446.2751 35996.4 3
555.3654 11557.9 1
679.4382 49797.9 4
//
