ACCESSION: MSBNK-Eawag-EQ01154807
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0089-2910000000-10657e609cd446551c52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.31
54.0338 C3H4N+ 1 54.0338 -1.01
65.0386 C5H5+ 2 65.0386 0.01
66.0339 C4H4N+ 1 66.0338 0.48
67.0544 C5H7+ 1 67.0542 2.33
68.0496 C4H6N+ 1 68.0495 1.28
69.0338 C4H5O+ 1 69.0335 4.5
75.0232 C6H3+ 1 75.0229 3.11
77.0385 C6H5+ 2 77.0386 -1.12
78.034 C5H4N+ 1 78.0338 2.61
79.0416 C5H5N+ 1 79.0417 -0.08
79.0542 C6H7+ 2 79.0542 -0.5
80.0496 C5H6N+ 1 80.0495 1.4
83.0292 C5H4F+ 1 83.0292 0.59
91.0543 C7H7+ 2 91.0542 0.45
92.0496 C6H6N+ 1 92.0495 0.91
93.0446 C5H5N2+ 1 93.0447 -0.85
93.0573 C6H7N+ 1 93.0573 0.43
94.0652 C6H8N+ 1 94.0651 1.01
95.0293 C6H4F+ 1 95.0292 1.53
95.0493 C6H7O+ 2 95.0491 2.12
96.0446 C5H6NO+ 1 96.0444 2.23
103.0542 C8H7+ 2 103.0542 -0.35
104.0494 C7H6N+ 1 104.0495 -0.52
105.0447 C6H5N2+ 1 105.0447 -0.4
106.0652 C7H8N+ 1 106.0651 0.6
109.045 C7H6F+ 1 109.0448 1.79
113.0401 C6H6FO+ 1 113.0397 3.06
115.0542 C9H7+ 2 115.0542 -0.14
118.065 C8H8N+ 2 118.0651 -1.01
119.0601 C7H7N2+ 1 119.0604 -1.98
121.0448 C8H6F+ 1 121.0448 -0.33
121.0759 C7H9N2+ 1 121.076 -1.21
122.04 C7H5FN+ 2 122.0401 -0.59
123.0354 C6H4FN2+ 3 123.0353 0.82
125.0386 C10H5+ 2 125.0386 0.43
127.0541 C5H6FN3+ 3 127.054 0.72
130.0655 C9H8N+ 2 130.0651 3.01
131.0606 C2H13NO3S+ 2 131.0611 -3.76
133.0447 C9H6F+ 2 133.0448 -0.65
134.0405 C8H5FN+ 2 134.0401 3.38
144.0554 C8H6N3+ 1 144.0556 -1.58
145.0447 C10H6F+ 2 145.0448 -0.95
146.0397 C6H10O2S+ 3 146.0396 0.83
146.0528 C10H7F+ 2 146.0526 1.48
147.0351 C8H4FN2+ 2 147.0353 -1.59
147.0602 C10H8F+ 2 147.0605 -1.94
148.0559 C9H7FN+ 4 148.0557 0.99
152.0622 C12H8+ 4 152.0621 0.65
155.0605 C4H13NO3S+ 2 155.0611 -3.64
157.0451 C11H6F+ 2 157.0448 1.82
160.055 C2H11FN3O2S+ 3 160.0551 -0.56
161.0631 C7H13O2S+ 3 161.0631 0.3
163.0555 C10H8FO+ 2 163.0554 0.49
165.0701 C13H9+ 3 165.0699 1.43
171.061 C3H11N2O6+ 2 171.0612 -1.03
172.0552 C8H12O2S+ 3 172.0553 -0.46
173.0497 C7H11NO2S+ 2 173.0505 -4.66
174.0715 C5H15FO3S+ 5 174.072 -2.97
175.0674 C4H14FNO3S+ 2 175.0673 0.65
183.0606 C13H8F+ 3 183.0605 0.78
184.0545 C4H11FN3O2S+ 3 184.0551 -2.78
185.0635 C4H12FN3O2S+ 5 185.0629 3.18
187.0652 C2H16FO6S+ 1 187.0646 3
188.0875 C6H17FO3S+ 4 188.0877 -1.29
208.0567 C14H7FN+ 3 208.0557 4.94
213.0821 C13H10FN2+ 3 213.0823 -0.51
223.0668 C14H8FN2+ 3 223.0666 0.73
225.0828 C8H16FNO3S+ 3 225.0829 -0.57
226.077 C10H14N2O2S+ 3 226.0771 -0.21
227.0848 C10H15N2O2S+ 3 227.0849 -0.27
228.0934 C18H12+ 5 228.0934 0.1
237.0824 C12H15NO2S+ 3 237.0818 2.6
240.0931 C11H16N2O2S+ 4 240.0927 1.79
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0387 211506.9 39
54.0338 113950.7 21
65.0386 273073.2 51
66.0339 145430.6 27
67.0544 281933.9 53
68.0496 257988.1 48
69.0338 103955.1 19
75.0232 287604.5 54
77.0385 1001148.1 188
78.034 283665.6 53
79.0416 240796 45
79.0542 669928.4 126
80.0496 272583.6 51
83.0292 161563.5 30
91.0543 624956.2 117
92.0496 223898.3 42
93.0446 444981.2 83
93.0573 353562.9 66
94.0652 352569.1 66
95.0293 604973.6 114
95.0493 354626.2 66
96.0446 121756.8 22
103.0542 487007.2 91
104.0494 293368.2 55
105.0447 518724.1 97
106.0652 254053.8 47
109.045 775015.3 146
113.0401 368582 69
115.0542 258222.6 48
118.065 141411.4 26
119.0601 824046.5 155
121.0448 307369.7 57
121.0759 236734.5 44
122.04 2408540.8 454
123.0354 1464110.4 276
125.0386 281801.4 53
127.0541 440708.2 83
130.0655 156093.2 29
131.0606 132009.3 24
133.0447 5298111.5 999
134.0405 147931.4 27
144.0554 241885.7 45
145.0447 470250.5 88
146.0397 196409.5 37
146.0528 1181083 222
147.0351 766675.1 144
147.0602 315355.6 59
148.0559 443114.5 83
152.0622 358141.3 67
155.0605 333334.5 62
157.0451 438069 82
160.055 131860.7 24
161.0631 523367.4 98
163.0555 183749.9 34
165.0701 482948.4 91
171.061 350421.8 66
172.0552 875730.8 165
173.0497 851230.7 160
174.0715 346328.9 65
175.0674 186347.5 35
183.0606 1175271.1 221
184.0545 924772.1 174
185.0635 2558956.2 482
187.0652 505198.8 95
188.0875 227664.1 42
208.0567 323752.3 61
213.0821 180571.2 34
223.0668 1055759.1 199
225.0828 334984.2 63
226.077 254175 47
227.0848 936368.7 176
228.0934 1328544.8 250
237.0824 286413.4 54
240.0931 1640374.2 309
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