ACCESSION: MSBNK-LCSB-LU073406
RECORD_TITLE: Zamifenacin; LC-ESI-QFT; MS2; CE: 90; 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 8319
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8318
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 44773490
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$SPLASH: splash10-0gb9-1900000000-0c238becf17c04f34258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.88
  63.0229 C5H3+ 1 63.0229 0.36
  65.0385 C5H5+ 1 65.0386 -0.61
  89.0386 C7H5+ 1 89.0386 -0.02
  91.0542 C7H7+ 1 91.0542 -0.15
  95.0491 C6H7O+ 1 95.0491 -0.7
  103.0542 C8H7+ 1 103.0542 -0.52
  112.0757 C6H10NO+ 1 112.0757 0.13
  114.0913 C6H12NO+ 1 114.0913 -0.2
  115.0542 C9H7+ 1 115.0542 0.05
  119.0491 C8H7O+ 1 119.0491 0
  128.062 C10H8+ 1 128.0621 -0.53
  131.049 C9H7O+ 1 131.0491 -0.97
  137.0597 C8H9O2+ 1 137.0597 0.04
  139.0541 C11H7+ 1 139.0542 -0.94
  141.0698 C11H9+ 1 141.0699 -0.24
  149.0597 C9H9O2+ 1 149.0597 0.14
  150.0467 C12H6+ 1 150.0464 2.06
  151.0542 C12H7+ 1 151.0542 0.05
  152.062 C12H8+ 1 152.0621 -0.33
  163.0538 C13H7+ 1 163.0542 -2.44
  164.0623 C13H8+ 1 164.0621 1.68
  165.0699 C13H9+ 1 165.0699 0.12
  166.0776 C13H10+ 1 166.0777 -0.41
  167.0854 C13H11+ 1 167.0855 -0.76
  169.0646 C12H9O+ 1 169.0648 -0.84
  179.0603 C9H9NO3+ 1 179.0577 14.73
  183.0806 C13H11O+ 1 183.0804 0.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0022 19136 1
  63.0229 29711.8 2
  65.0385 1390422.4 102
  89.0386 19541.8 1
  91.0542 6700884 492
  95.0491 46014.6 3
  103.0542 30671.6 2
  112.0757 19665.6 1
  114.0913 34792 2
  115.0542 214107.9 15
  119.0491 931216.8 68
  128.062 659232 48
  131.049 28970.9 2
  137.0597 124302.1 9
  139.0541 27514.7 2
  141.0698 765551.2 56
  149.0597 188708.2 13
  150.0467 21981.7 1
  151.0542 81017.8 5
  152.062 13600640 999
  163.0538 20302 1
  164.0623 37789.2 2
  165.0699 13287283 975
  166.0776 3263153.5 239
  167.0854 2882766.8 211
  169.0646 779547.4 57
  179.0603 220015.8 16
  183.0806 26260.8 1
//