ACCESSION: MSBNK-Eawag-EQ01154808
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11548
CH$NAME: N-Desmethylrosuvastatin
CH$NAME: 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26FN3O6S
CH$EXACT_MASS: 467.1526348
CH$SMILES: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)NS(=O)(=O)C
CH$IUPAC: InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)
CH$LINK: PUBCHEM
CID:72618512
CH$LINK: INCHIKEY
DJUKMHIJCDJSIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
95781562
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.375 min
MS$FOCUSED_ION: BASE_PEAK 468.1593
MS$FOCUSED_ION: PRECURSOR_M/Z 468.1599
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-00aj-3900000000-c1f59798b77720ba6240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.01
53.0385 C4H5+ 1 53.0386 -0.93
54.0338 C3H4N+ 1 54.0338 0.05
63.0228 C5H3+ 2 63.0229 -1.35
65.0385 C5H5+ 2 65.0386 -1.28
66.0339 C4H4N+ 1 66.0338 0.6
67.0543 C5H7+ 2 67.0542 0.62
75.0229 C6H3+ 2 75.0229 0.16
77.0385 C6H5+ 2 77.0386 -0.92
78.0339 C5H4N+ 1 78.0338 1.53
79.0418 C5H5N+ 1 79.0417 1.46
80.0495 C5H6N+ 1 80.0495 -0.22
83.0292 C5H4F+ 1 83.0292 0.04
89.0387 C7H5+ 2 89.0386 1
90.034 C6H4N+ 1 90.0338 2.24
91.0542 C7H7+ 2 91.0542 -0.55
92.0495 C6H6N+ 1 92.0495 0.25
93.0447 C5H5N2+ 1 93.0447 -0.03
93.0577 C6H7N+ 2 93.0573 4.12
94.0652 C6H8N+ 1 94.0651 0.36
95.029 C6H4F+ 1 95.0292 -2.08
95.0493 C6H7O+ 2 95.0491 1.24
101.0385 C8H5+ 2 101.0386 -0.7
103.0541 C8H7+ 2 103.0542 -1.31
104.0496 C7H6N+ 1 104.0495 1.38
105.0445 C6H5N2+ 1 105.0447 -2.14
106.0652 C7H8N+ 1 106.0651 1.03
107.0295 C7H4F+ 1 107.0292 2.85
109.045 C7H6F+ 1 109.0448 1.51
113.0394 C6H6FO+ 1 113.0397 -3.08
115.0544 C9H7+ 2 115.0542 1.72
117.0448 C7H5N2+ 1 117.0447 0.67
117.0568 C8H7N+ 2 117.0573 -4.63
119.0601 C7H7N2+ 1 119.0604 -1.92
120.0368 C8H5F+ 2 120.037 -1.69
121.0453 C8H6F+ 1 121.0448 3.71
122.0399 C7H5FN+ 2 122.0401 -0.9
123.035 C3H9NO2S+ 2 123.0349 1.21
129.0449 C8H5N2+ 2 129.0447 1.02
132.0372 C9H5F+ 2 132.037 1.64
133.0447 C9H6F+ 2 133.0448 -0.88
134.0403 C8H5FN+ 2 134.0401 2.13
140.0492 C10H6N+ 2 140.0495 -1.95
145.0447 C10H6F+ 2 145.0448 -0.95
146.0397 C6H10O2S+ 3 146.0396 0.52
146.0525 C10H7F+ 2 146.0526 -0.72
147.0603 C10H8F+ 2 147.0605 -1.01
148.0557 C9H7FN+ 5 148.0557 -0.04
151.054 CH12FN2O3S+ 4 151.0547 -4.53
152.062 C12H8+ 4 152.0621 -0.05
155.0606 C4H13NO3S+ 2 155.0611 -3.15
157.0449 C11H6F+ 3 157.0448 0.65
158.0536 C2H10N2O6+ 1 158.0533 1.49
159.0608 C2H11N2O6+ 2 159.0612 -2.05
163.0552 C10H8FO+ 2 163.0554 -0.91
165.0701 C13H9+ 3 165.0699 1.16
172.0554 C8H12O2S+ 3 172.0553 0.6
173.0507 C7H11NO2S+ 2 173.0505 1.42
184.0547 C4H11FN3O2S+ 3 184.0551 -2.04
185.0635 C4H12FN3O2S+ 5 185.0629 3.26
186.0719 C6H15FO3S+ 3 186.072 -1
208.0561 C14H7FN+ 4 208.0557 2.01
210.058 C13H7FN2+ 2 210.0588 -3.73
223.0672 C8H14FNO3S+ 3 223.0673 -0.59
240.0927 C11H16N2O2S+ 4 240.0927 -0.12
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
51.0229 486813.8 107
53.0385 237054.1 52
54.0338 186628.6 41
63.0228 197516.4 43
65.0385 819500.2 181
66.0339 169360.4 37
67.0543 198419.3 43
75.0229 1583217.5 349
77.0385 1656300.5 365
78.0339 420569.5 92
79.0418 283117.2 62
80.0495 462816.2 102
83.0292 742920.9 164
89.0387 222352 49
90.034 136240.9 30
91.0542 556598.4 122
92.0495 282425.1 62
93.0447 188866.2 41
93.0577 167713.7 37
94.0652 155625.4 34
95.029 1091777.1 241
95.0493 421828.9 93
101.0385 192564.3 42
103.0541 130208.7 28
104.0496 376604.9 83
105.0445 808033.7 178
106.0652 240461 53
107.0295 427711 94
109.045 648094.1 143
113.0394 624965.5 138
115.0544 331635.5 73
117.0448 233121.5 51
117.0568 108666.4 24
119.0601 670364.1 148
120.0368 196867.3 43
121.0453 138932.5 30
122.0399 1085886.6 239
123.035 1989553.4 439
129.0449 287370 63
132.0372 157753.9 34
133.0447 4521605 999
134.0403 206808.7 45
140.0492 190347.8 42
145.0447 440797.9 97
146.0397 220516.9 48
146.0525 1986704.4 438
147.0603 138243.9 30
148.0557 167402.5 36
151.054 242616.9 53
152.062 429168.4 94
155.0606 217021.8 47
157.0449 871301.8 192
158.0536 259076.4 57
159.0608 625415.6 138
163.0552 185920.9 41
165.0701 279893.6 61
172.0554 631888.3 139
173.0507 781072.7 172
184.0547 886289.1 195
185.0635 2251666.2 497
186.0719 441753.8 97
208.0561 287064.8 63
210.058 296255.9 65
223.0672 511462.6 113
240.0927 153975.7 34
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