ACCESSION: MSBNK-Eawag-EQ01156305
RECORD_TITLE: ortho-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 75%; 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 11563
CH$NAME: ortho-Hydroxyatorvastatin
CH$NAME: Orthohydroxyatorvastatin
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O6
CH$EXACT_MASS: 574.2479151
CH$SMILES: CC(C1=C(C(NC2=CC=CC=C2O)=O)C(C3=CC=CC=C3)=C(C4=CC=C(F)C=C4)N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1
CH$LINK: PUBCHEM
CID:9808225
CH$LINK: INCHIKEY
CZBPKFICAYVHHM-JWQCQUIFSA-N
CH$LINK: CHEMSPIDER
7983984
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-608
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 9.950 min
MS$FOCUSED_ION: BASE_PEAK 575.2551
MS$FOCUSED_ION: PRECURSOR_M/Z 575.2552
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$SPLASH: splash10-0udj-1290000000-06a718949cf8505703f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0338 C4H5O+ 1 69.0335 4.38
71.0129 C3H3O2+ 1 71.0128 2.14
71.0491 C4H7O+ 1 71.0491 -0.13
77.0385 C6H5+ 1 77.0386 -1.41
79.0543 C6H7+ 1 79.0542 1.04
80.0495 C5H6N+ 1 80.0495 0.54
83.0492 C5H7O+ 1 83.0491 0.99
91.0543 C7H7+ 1 91.0542 1.2
97.0285 C5H5O2+ 1 97.0284 1.34
101.0596 C5H9O2+ 1 101.0597 -1.04
103.0544 C8H7+ 1 103.0542 1.87
104.0493 C7H6N+ 1 104.0495 -1.33
108.0445 C6H6NO+ 1 108.0444 1.2
109.0447 C7H6F+ 1 109.0448 -1.07
115.0542 C9H7+ 1 115.0542 -0.54
117.0574 C8H7N+ 1 117.0573 0.71
121.0447 C8H6F+ 1 121.0448 -0.71
122.04 C7H5FN+ 1 122.0401 -0.84
127.0545 C10H7+ 1 127.0542 2.15
128.0619 C10H8+ 1 128.0621 -1.06
129.07 C10H9+ 1 129.0699 0.86
133.0448 C9H6F+ 1 133.0448 0.04
135.048 C8H6FN+ 1 135.0479 1.12
136.0392 C7H6NO2+ 1 136.0393 -1.03
148.0553 C9H7FN+ 1 148.0557 -3.03
153.0698 C12H9+ 1 153.0699 -0.44
154.0653 C11H8N+ 1 154.0651 1.09
155.0609 C10H7N2+ 2 155.0604 3.48
167.0728 C12H9N+ 1 167.073 -1
172.056 C11H7FN+ 1 172.0557 1.52
180.0813 C13H10N+ 2 180.0808 3.03
198.0721 C13H9FN+ 1 198.0714 3.97
202.0783 C16H10+ 2 202.0777 2.89
203.0864 C16H11+ 2 203.0855 4.08
209.0761 C15H10F+ 2 209.0761 -0.13
217.0883 C16H11N+ 1 217.0886 -1.45
218.0968 C13H13FNO+ 2 218.0976 -3.32
220.0684 C16H9F+ 2 220.0683 0.48
221.0762 C16H10F+ 2 221.0761 0.48
223.0921 C16H12F+ 2 223.0918 1.45
230.0971 C17H12N+ 2 230.0964 3.12
233.0763 C17H10F+ 2 233.0761 0.96
235.0793 C16H10FN+ 1 235.0792 0.67
236.0868 C16H11FN+ 1 236.087 -1.07
237.0956 C16H12FN+ 1 237.0948 3.13
238.1027 C16H13FN+ 1 238.1027 -0.01
248.0873 C17H11FN+ 1 248.087 1.08
249.0949 C17H12FN+ 1 249.0948 0.29
250.103 C17H13FN+ 1 250.1027 1.28
259.0916 C19H12F+ 2 259.0918 -0.44
260.0877 C18H11FN+ 1 260.087 2.69
261.0946 C18H12FN+ 1 261.0948 -0.75
262.103 C18H13FN+ 1 262.1027 1.42
263.1104 C18H14FN+ 1 263.1105 -0.14
264.082 C17H11FNO+ 2 264.0819 0.31
264.1185 C18H15FN+ 1 264.1183 0.85
274.1029 C19H13FN+ 1 274.1027 0.94
275.111 C19H14FN+ 1 275.1105 1.78
276.0817 C18H11FNO+ 2 276.0819 -0.67
276.1179 C19H15FN+ 1 276.1183 -1.36
277.126 C19H16FN+ 1 277.1261 -0.52
278.0982 C18H13FNO+ 1 278.0976 2.21
278.1343 C19H17FN+ 1 278.134 1.2
287.1099 C20H14FN+ 1 287.1105 -2.08
288.1189 C20H15FN+ 1 288.1183 2.12
289.1249 C20H16FN+ 1 289.1261 -4.26
300.1191 C21H15FN+ 1 300.1183 2.79
302.1348 C21H17FN+ 1 302.134 2.8
362.1563 C23H21FNO2+ 1 362.1551 3.35
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
69.0338 171806.3 15
71.0129 180306.1 15
71.0491 221987.6 19
77.0385 131300.2 11
79.0543 586437.6 51
80.0495 2585178 226
83.0492 572704.8 50
91.0543 344359.7 30
97.0285 171945 15
101.0596 151610 13
103.0544 161357 14
104.0493 523998.5 45
108.0445 2037122.6 178
109.0447 356124.1 31
115.0542 924870.9 81
117.0574 281829.4 24
121.0447 182366.6 15
122.04 681990.9 59
127.0545 202073 17
128.0619 269611.4 23
129.07 531998.2 46
133.0448 685333.4 60
135.048 164603.3 14
136.0392 160109.2 14
148.0553 89609.7 7
153.0698 181283.9 15
154.0653 877543.6 76
155.0609 173642.5 15
167.0728 184012 16
172.056 396784.8 34
180.0813 178143.6 15
198.0721 128901.6 11
202.0783 493159.7 43
203.0864 749882.2 65
209.0761 1044508.7 91
217.0883 241617.7 21
218.0968 161711.8 14
220.0684 190808.4 16
221.0762 533186.6 46
223.0921 297368.9 26
230.0971 841896.1 73
233.0763 2052452.2 179
235.0793 2209392.8 193
236.0868 361226.4 31
237.0956 710095 62
238.1027 1175644.2 103
248.0873 3484939.5 305
249.0949 2798258 245
250.103 11400423 999
259.0916 210895.1 18
260.0877 206322.3 18
261.0946 858292.8 75
262.103 1389806.4 121
263.1104 338976 29
264.082 816864.6 71
264.1185 711438.4 62
274.1029 989073.5 86
275.111 319659.5 28
276.0817 783551.9 68
276.1179 4864701 426
277.126 213659.7 18
278.0982 98453 8
278.1343 172352.2 15
287.1099 145609.9 12
288.1189 478221.1 41
289.1249 231241 20
300.1191 248939.1 21
302.1348 756461.6 66
362.1563 152758.3 13
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