ACCESSION: MSBNK-Eawag-EQ01154809
RECORD_TITLE: N-Desmethylrosuvastatin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-00c0-5900000000-ccf5ef1e2bb2d19887ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.54
53.0386 C4H5+ 1 53.0386 0.29
54.034 C3H4N+ 1 54.0338 2.45
57.0135 C3H2F+ 1 57.0135 0.74
63.0229 C5H3+ 2 63.0229 -0.32
65.0385 C5H5+ 2 65.0386 -1.16
66.0338 C4H4N+ 1 66.0338 -0.67
67.0544 C5H7+ 2 67.0542 1.98
75.0228 C6H3+ 2 75.0229 -1.06
77.0386 C6H5+ 2 77.0386 -0.23
78.0337 C5H4N+ 1 78.0338 -1.3
79.0418 C5H5N+ 1 79.0417 2.24
79.0544 C6H7+ 2 79.0542 1.81
80.0495 C5H6N+ 1 80.0495 0.54
83.0291 C5H4F+ 1 83.0292 -0.7
89.0387 C7H5+ 2 89.0386 1
90.0338 C6H4N+ 1 90.0338 -0.73
91.0542 C7H7+ 2 91.0542 -0.3
92.0495 C6H6N+ 1 92.0495 -0.17
93.0575 C6H7N+ 1 93.0573 2.15
95.0292 C6H4F+ 1 95.0292 0.89
95.0492 C6H7O+ 2 95.0491 0.68
102.0342 C7H4N+ 2 102.0338 3.99
104.0496 C7H6N+ 1 104.0495 1.53
105.0447 C6H5N2+ 1 105.0447 0.11
106.0653 C7H8N+ 1 106.0651 1.18
107.0291 C7H4F+ 1 107.0292 -0.92
109.045 C7H6F+ 1 109.0448 1.58
115.0543 C9H7+ 2 115.0542 0.26
119.0605 C7H7N2+ 2 119.0604 1.28
120.0372 C8H5F+ 1 120.037 1.62
122.0402 C7H5FN+ 2 122.0401 1.35
123.0241 C7H4FO+ 1 123.0241 0.54
123.0352 C6H4FN2+ 2 123.0353 -0.98
125.0388 C10H5+ 2 125.0386 1.53
126.0465 C10H6+ 2 126.0464 0.51
129.0448 C8H5N2+ 2 129.0447 0.67
130.0393 C7H4N3+ 1 130.04 -4.81
132.0372 C9H5F+ 2 132.037 1.52
133.0447 C9H6F+ 2 133.0448 -0.42
134.0395 C8H5FN+ 3 134.0401 -4.24
140.0497 C10H6N+ 2 140.0495 1.76
145.0447 C10H6F+ 2 145.0448 -0.52
146.0526 C10H7F+ 2 146.0526 -0.4
151.0553 CH12FN2O3S+ 2 151.0547 3.75
152.0623 C12H8+ 3 152.0621 1.55
153.0446 C10H5N2+ 1 153.0447 -0.9
155.0616 C4H13NO3S+ 3 155.0611 3.64
157.0446 C11H6F+ 2 157.0448 -1.1
158.0399 C10H5FN+ 3 158.0401 -0.96
158.0537 C2H10N2O6+ 1 158.0533 2.07
169.0453 C3H9N2O6+ 2 169.0455 -1.25
170.0527 C12H7F+ 3 170.0526 0.33
172.0559 C11H7FN+ 5 172.0557 0.99
173.0509 C7H11NO2S+ 3 173.0505 2.39
184.0551 C4H11FN3O2S+ 3 184.0551 0.37
185.0635 C4H12FN3O2S+ 5 185.0629 3.35
197.051 C12H6FN2+ 3 197.051 0.12
198.0714 C13H9FN+ 5 198.0714 0.19
208.0563 C14H7FN+ 3 208.0557 3.03
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
51.0228 838291.2 199
53.0386 354565 84
54.034 232128.1 55
57.0135 403226.5 96
63.0229 556119.4 132
65.0385 1027543.3 245
66.0338 112947.7 26
67.0544 140689.3 33
75.0228 4188629.8 999
77.0386 1420018.9 338
78.0337 518158.3 123
79.0418 158609.8 37
79.0544 237673.2 56
80.0495 223382.3 53
83.0291 1378762.8 328
89.0387 392049.8 93
90.0338 126526.4 30
91.0542 372167.2 88
92.0495 293425 69
93.0575 130984.5 31
95.0292 841444.1 200
95.0492 490155.9 116
102.0342 146985 35
104.0496 331796.4 79
105.0447 686499.2 163
106.0653 151575.5 36
107.0291 1238554.6 295
109.045 416889.2 99
115.0543 272080.9 64
119.0605 362975.3 86
120.0372 501359.8 119
122.0402 572687.7 136
123.0241 128849.3 30
123.0352 1847348.2 440
125.0388 852137.2 203
126.0465 184411.5 43
129.0448 313649.8 74
130.0393 129510.8 30
132.0372 251060.8 59
133.0447 2977029.5 710
134.0395 125793.5 30
140.0497 198070.4 47
145.0447 200237 47
146.0526 1231834.9 293
151.0553 126455 30
152.0623 368175.3 87
153.0446 194574 46
155.0616 104623.1 24
157.0446 1556105.4 371
158.0399 715210.5 170
158.0537 239101.7 57
169.0453 267539.6 63
170.0527 1426885.1 340
172.0559 417479 99
173.0509 565170.1 134
184.0551 756844 180
185.0635 869134.2 207
197.051 270211.4 64
198.0714 733669.7 174
208.0563 180291.3 42
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