ACCESSION: MSBNK-LCSB-LU073405
RECORD_TITLE: Zamifenacin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 734
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8358
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8357
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Zamifenacin
CH$NAME: (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H29NO3
CH$EXACT_MASS: 415.2147
CH$SMILES: C(CC1=CC2=C(OCO2)C=C1)N1CCC[C@H](C1)OC(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1
CH$LINK: CAS
127308-82-1
CH$LINK: CHEBI
93417
CH$LINK: PUBCHEM
CID:3086618
CH$LINK: INCHIKEY
BDNFQGRSKSQXRI-XMMPIXPASA-N
CH$LINK: CHEMSPIDER
2343200
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.040 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 416.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37705206.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-1900000000-3a53ab7a9b25da952037
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 0.24
65.0385 C5H5+ 1 65.0386 -0.72
70.065 C4H8N+ 1 70.0651 -1.29
74.0151 C6H2+ 1 74.0151 -0.17
89.0388 C7H5+ 1 89.0386 2.04
91.0542 C7H7+ 1 91.0542 -0.07
95.0492 C6H7O+ 1 95.0491 0.59
103.0542 C8H7+ 1 103.0542 -0.67
112.0758 C6H10NO+ 1 112.0757 0.61
114.0914 C6H12NO+ 1 114.0913 0.34
115.0541 C9H7+ 1 115.0542 -0.88
119.0491 C8H7O+ 1 119.0491 0.07
128.062 C10H8+ 1 128.0621 -0.41
131.0491 C9H7O+ 1 131.0491 -0.39
137.0597 C8H9O2+ 1 137.0597 0.15
139.0542 C11H7+ 1 139.0542 0.05
141.0698 C11H9+ 1 141.0699 -0.35
149.0598 C9H9O2+ 1 149.0597 0.34
151.0542 C12H7+ 1 151.0542 0.15
151.0756 C9H11O2+ 1 151.0754 1.29
152.062 C12H8+ 1 152.0621 -0.23
163.0541 C13H7+ 1 163.0542 -0.85
164.0621 C13H8+ 1 164.0621 0.2
165.0699 C13H9+ 1 165.0699 0.4
166.0777 C13H10+ 1 166.0777 0.05
167.0854 C13H11+ 1 167.0855 -0.76
169.0646 C12H9O+ 1 169.0648 -1.02
179.0603 C9H9NO3+ 1 179.0577 14.73
183.0804 C13H11O+ 1 183.0804 -0.4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
63.0229 21175.3 1
65.0385 541875.6 46
70.065 13372.2 1
74.0151 12117.3 1
89.0388 19924.5 1
91.0542 5919214.5 506
95.0492 18118.3 1
103.0542 26104.1 2
112.0758 14439.8 1
114.0914 50497 4
115.0541 56315.5 4
119.0491 1951438 166
128.062 264235.5 22
131.0491 64266.1 5
137.0597 345369.7 29
139.0542 20077.9 1
141.0698 393682 33
149.0598 856231.7 73
151.0542 76833.3 6
151.0756 17961 1
152.062 11674508 999
163.0541 19337.6 1
164.0621 25980.8 2
165.0699 10770765 921
166.0777 3530441.2 302
167.0854 10359605 886
169.0646 588660.8 50
179.0603 174101.3 14
183.0804 30155.9 2
//
