ACCESSION: MSBNK-LCSB-LU080703
RECORD_TITLE: Azacyclotridecan-2-one; LC-ESI-QFT; MS2; CE: 45; 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 9168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9166
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 40468687.75
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$SPLASH: splash10-0002-2900000000-f6f60a13a4c849906531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.05
  53.0386 C4H5+ 1 53.0386 0.39
  55.0179 C3H3O+ 1 55.0178 0.19
  55.0542 C4H7+ 1 55.0542 0.18
  57.0699 C4H9+ 1 57.0699 0.14
  58.0652 C3H8N+ 1 58.0651 0.73
  67.0542 C5H7+ 1 67.0542 -0.42
  69.0698 C5H9+ 1 69.0699 -0.61
  70.0651 C4H8N+ 1 70.0651 -0.06
  71.049 C4H7O+ 1 71.0491 -1.3
  71.0855 C5H11+ 1 71.0855 -0.45
  72.0443 C3H6NO+ 1 72.0444 -1.48
  72.0807 C4H10N+ 1 72.0808 -0.96
  79.0542 C6H7+ 1 79.0542 -0.76
  81.0699 C6H9+ 1 81.0699 -0.25
  82.0651 C5H8N+ 1 82.0651 0.05
  83.0491 C5H7O+ 1 83.0491 -0.2
  83.0855 C6H11+ 1 83.0855 -0.31
  84.0808 C5H10N+ 1 84.0808 0.61
  85.0647 C5H9O+ 1 85.0648 -1.01
  85.1012 C6H13+ 1 85.1012 0.59
  86.06 C4H8NO+ 1 86.06 -0.31
  86.0965 C5H12N+ 1 86.0964 0.39
  91.0542 C7H7+ 1 91.0542 -0.76
  93.0699 C7H9+ 1 93.0699 0.12
  95.0855 C7H11+ 1 95.0855 0.17
  96.0808 C6H10N+ 1 96.0808 -0.17
  97.0648 C6H9O+ 1 97.0648 0.39
  97.1012 C7H13+ 1 97.1012 0.23
  99.0804 C6H11O+ 1 99.0804 -0.16
  100.0757 C5H10NO+ 1 100.0757 -0.25
  100.112 C6H14N+ 1 100.1121 -0.95
  107.0855 C8H11+ 1 107.0855 -0.24
  109.1014 C8H13+ 1 109.1012 1.66
  110.0964 C7H12N+ 1 110.0964 -0.3
  111.0804 C7H11O+ 1 111.0804 -0.21
  111.1167 C8H15+ 1 111.1168 -0.7
  114.0914 C6H12NO+ 1 114.0913 0.19
  114.1277 C7H16N+ 1 114.1277 0.05
  121.1012 C9H13+ 1 121.1012 -0.2
  123.1169 C9H15+ 1 123.1168 0.55
  124.112 C8H14N+ 1 124.1121 -0.81
  125.0962 C8H13O+ 1 125.0961 0.73
  128.1071 C7H14NO+ 1 128.107 0.64
  128.1434 C8H18N+ 1 128.1434 0.33
  135.1167 C10H15+ 1 135.1168 -1.03
  138.1275 C9H16N+ 1 138.1277 -1.37
  139.1118 C9H15O+ 1 139.1117 0.46
  156.1749 C10H22N+ 1 156.1747 1.63
  163.1482 C12H19+ 1 163.1481 0.44
  180.1749 C12H22N+ 1 180.1747 1.03
  198.1852 C12H24NO+ 1 198.1852 -0.03
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0022 30768.2 1
  53.0386 23413.9 1
  55.0179 95131.3 4
  55.0542 741955.6 34
  57.0699 747944.1 34
  58.0652 55380.7 2
  67.0542 136371.3 6
  69.0698 1080360 50
  70.0651 28030.6 1
  71.049 61910.9 2
  71.0855 333036.4 15
  72.0443 97668.1 4
  72.0807 165758.8 7
  79.0542 146079.8 6
  81.0699 321778.2 14
  82.0651 65918.3 3
  83.0491 73293.3 3
  83.0855 1389520.9 64
  84.0808 33575.9 1
  85.0647 53989.9 2
  85.1012 86361.7 3
  86.06 263730.4 12
  86.0965 71566.3 3
  91.0542 23670 1
  93.0699 246906.1 11
  95.0855 264318.3 12
  96.0808 105012.6 4
  97.0648 258833.5 11
  97.1012 821461.8 38
  99.0804 25204.5 1
  100.0757 382375.8 17
  100.112 41943.7 1
  107.0855 254361.1 11
  109.1014 58855.1 2
  110.0964 82287 3
  111.0804 181999.7 8
  111.1167 50589.1 2
  114.0914 204103.1 9
  114.1277 62728.8 2
  121.1012 199733.3 9
  123.1169 25414.1 1
  124.112 99914.3 4
  125.0962 103820.2 4
  128.1071 70242.6 3
  128.1434 70095.3 3
  135.1167 45574.1 2
  138.1275 64362.2 2
  139.1118 26456 1
  156.1749 63443.6 2
  163.1482 54113.4 2
  180.1749 69332.2 3
  198.1852 21571684 999
//