ACCESSION: MSBNK-LCSB-LU080702
RECORD_TITLE: Azacyclotridecan-2-one; 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 807
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9155
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9154
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Azacyclotridecan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₃NO
CH$EXACT_MASS: 197.1780
CH$SMILES: O=C1CCCCCCCCCCCN1
CH$IUPAC: InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)
CH$LINK: CAS 947-04-6
CH$LINK: PUBCHEM CID:13690
CH$LINK: INCHIKEY JHWNWJKBPDFINM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13099

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 17.456 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 198.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42858929.75
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$SPLASH: splash10-0002-0900000000-559af09422163ba298d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.64
  57.0698 C4H9+ 1 57.0699 -0.53
  69.0698 C5H9+ 1 69.0699 -0.95
  81.0699 C6H9+ 1 81.0699 -0.16
  83.0855 C6H11+ 1 83.0855 -0.86
  95.0857 C7H11+ 1 95.0855 1.38
  97.1012 C7H13+ 1 97.1012 0.38
  100.0757 C5H10NO+ 1 100.0757 -0.25
  107.0855 C8H11+ 1 107.0855 -0.52
  114.0913 C6H12NO+ 1 114.0913 -0.14
  198.1852 C12H24NO+ 1 198.1852 -0.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 57565.9 1
  57.0698 56395.6 1
  69.0698 91128.4 2
  81.0699 38387.2 1
  83.0855 154996.9 4
  95.0857 43555.4 1
  97.1012 111946.3 3
  100.0757 53745.2 1
  107.0855 38762.6 1
  114.0913 36326.3 1
  198.1852 35825944 999
//