ACCESSION: MSBNK-Eawag-EQ01154806
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-000x-1960000000-4ec059ecbd95aaf37ea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 2 67.0542 -0.06
68.0494 C4H6N+ 1 68.0495 -1.41
69.0336 C4H5O+ 1 69.0335 1.51
70.0654 C4H8N+ 1 70.0651 3.86
71.0129 C3H3O2+ 1 71.0128 1.71
77.0387 C6H5+ 2 77.0386 1.95
79.0543 C6H7+ 2 79.0542 0.37
80.0495 C5H6N+ 1 80.0495 0.35
91.0543 C7H7+ 2 91.0542 1.29
93.0447 C5H5N2+ 1 93.0447 -0.19
93.07 C7H9+ 2 93.0699 0.89
94.0653 C6H8N+ 1 94.0651 2.23
95.0608 C5H7N2+ 1 95.0604 4.58
95.0856 C7H11+ 2 95.0855 0.66
103.0546 C8H7+ 1 103.0542 3.79
105.0449 C6H5N2+ 2 105.0447 1.85
106.0653 C7H8N+ 2 106.0651 1.83
107.0729 C7H9N+ 1 107.073 -0.67
108.0811 C7H10N+ 2 108.0808 3.45
109.0451 C7H6F+ 1 109.0448 2.49
116.0497 C8H6N+ 2 116.0495 2.15
118.0652 C8H8N+ 2 118.0651 0.99
119.0607 C7H7N2+ 2 119.0604 2.76
120.0809 C8H10N+ 2 120.0808 1.4
121.0765 C7H9N2+ 2 121.076 4.33
122.0399 C7H5FN+ 2 122.0401 -1.4
130.0651 C9H8N+ 2 130.0651 -0.16
132.0682 C8H8N2+ 1 132.0682 -0.1
133.0447 C9H6F+ 2 133.0448 -0.65
135.092 C8H11N2+ 2 135.0917 2.22
146.0533 C10H7F+ 2 146.0526 4.61
147.0358 C8H4FN2+ 2 147.0353 3.39
147.0602 C10H8F+ 2 147.0605 -2.05
147.0918 C9H11N2+ 2 147.0917 1.17
148.0557 C9H7FN+ 5 148.0557 0.27
155.0606 C4H13NO3S+ 2 155.0611 -2.75
158.0402 C10H5FN+ 4 158.0401 1.07
159.0609 C2H11N2O6+ 2 159.0612 -1.38
162.072 C10H9FN+ 3 162.0714 4.12
165.0697 C13H9+ 4 165.0699 -0.97
171.0616 C3H11N2O6+ 1 171.0612 2.45
172.0551 C3H11FN3O2S+ 3 172.0551 0.17
173.0506 C7H11NO2S+ 2 173.0505 0.71
174.0725 C2H12N3O6+ 2 174.0721 2.55
175.0676 C4H14FNO3S+ 1 175.0673 1.61
183.0605 C13H8F+ 3 183.0605 0.45
185.0621 C4H12FN3O2S+ 2 185.0629 -4.24
186.0718 C6H15FO3S+ 4 186.072 -1.25
187.0639 C2H16FO6S+ 4 187.0646 -3.77
188.0877 C6H17FO3S+ 3 188.0877 -0.24
198.0713 C13H9FN+ 5 198.0714 -0.42
200.088 C4H14N3O6+ 2 200.0877 1.63
201.07 C16H9+ 5 201.0699 0.77
203.0859 C16H11+ 5 203.0855 1.75
214.0773 C9H14N2O2S+ 4 214.0771 1.26
214.103 C14H13FN+ 5 214.1027 1.83
215.086 C17H11+ 4 215.0855 2.06
215.1108 C14H14FN+ 5 215.1105 1.41
223.0669 C14H8FN2+ 3 223.0666 1.34
224.0754 C8H15FNO3S+ 2 224.0751 1.19
225.0821 C8H16FNO3S+ 3 225.0829 -3.69
226.1011 C7H17FN3O2S+ 3 226.102 -4.14
227.0845 C10H15N2O2S+ 3 227.0849 -1.48
230.1086 C13H13FN3+ 4 230.1088 -1
238.0786 C16H11FO+ 4 238.0788 -1.14
240.0929 C11H16N2O2S+ 4 240.0927 0.9
241.1006 C11H17N2O2S+ 4 241.1005 0.27
243.1171 C19H15+ 5 243.1168 1.13
244.1245 C14H15FN3+ 4 244.1245 0.02
252.0936 C20H12+ 5 252.0934 0.94
254.1094 C9H19FN2O3S+ 5 254.1095 -0.49
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
67.0542 238880.4 56
68.0494 201015.8 47
69.0336 313568.4 74
70.0654 142274.2 33
71.0129 258177.8 61
77.0387 251164.2 59
79.0543 862859.7 204
80.0495 239379.2 56
91.0543 276267 65
93.0447 471851 111
93.07 221093.1 52
94.0653 327973.8 77
95.0608 209730.8 49
95.0856 150335 35
103.0546 178981.5 42
105.0449 217780.8 51
106.0653 319798.3 75
107.0729 221573.9 52
108.0811 341275.2 80
109.0451 413026.7 97
116.0497 130249.7 30
118.0652 276209.6 65
119.0607 387866.3 91
120.0809 290861.1 68
121.0765 276515.8 65
122.0399 1692767.2 401
130.0651 271245 64
132.0682 211330.4 50
133.0447 4215634 999
135.092 365318 86
146.0533 349398.3 82
147.0358 889470.4 210
147.0602 653734.4 154
147.0918 226055.5 53
148.0557 556302.3 131
155.0606 270410.9 64
158.0402 304980.5 72
159.0609 338337.6 80
162.072 270927.4 64
165.0697 385356.4 91
171.0616 239824 56
172.0551 728803.1 172
173.0506 270322.6 64
174.0725 651255.3 154
175.0676 710555.4 168
183.0605 691835.4 163
185.0621 745445.4 176
186.0718 780030.2 184
187.0639 819345.8 194
188.0877 355725.8 84
198.0713 616331 146
200.088 1020050.1 241
201.07 290878 68
203.0859 260025.6 61
214.0773 1018443.6 241
214.103 1164125.1 275
215.086 312261.4 73
215.1108 139616.7 33
223.0669 341324.2 80
224.0754 352982 83
225.0821 383934.9 90
226.1011 340329.8 80
227.0845 1220702 289
230.1086 391511.4 92
238.0786 325043.6 77
240.0929 2950591.5 699
241.1006 1509615 357
243.1171 286897.6 67
244.1245 434424.3 102
252.0936 679502.7 161
254.1094 1093436.4 259
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