ACCESSION: MSBNK-LCSB-LU073402
RECORD_TITLE: Zamifenacin; LC-ESI-QFT; MS2; CE: 30; 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 8404
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8402
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 41870302.5
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$SPLASH: splash10-014i-0900000000-b61e4c52f9058f713697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.91
  119.0492 C8H7O+ 1 119.0491 0.26
  149.0597 C9H9O2+ 1 149.0597 -0.17
  152.0616 C12H8+ 1 152.0621 -3.24
  165.0698 C13H9+ 1 165.0699 -0.34
  166.0779 C13H10+ 1 166.0777 1.15
  167.0854 C13H11+ 1 167.0855 -0.67
  248.128 C14H18NO3+ 1 248.1281 -0.38
  280.1695 C19H22NO+ 1 280.1696 -0.25
  416.2221 C27H30NO3+ 1 416.222 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0541 86968.7 2
  119.0492 113558.5 3
  149.0597 4333486.5 124
  152.0616 56166.4 1
  165.0698 170450 4
  166.0779 66058.9 1
  167.0854 34746272 999
  248.128 203635.1 5
  280.1695 113037.4 3
  416.2221 2947180.2 84
//