MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU080705

Azacyclotridecan-2-one; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU080705
RECORD_TITLE: Azacyclotridecan-2-one; 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 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 9132
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9130
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 40738325
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$SPLASH: splash10-0a4i-9100000000-11f8d6de963cd1b8514d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.76
  53.0386 C4H5+ 1 53.0386 0.68
  53.9974 C2NO+ 1 53.9974 -0.75
  54.0339 C3H4N+ 1 54.0338 0.65
  55.0179 C3H3O+ 1 55.0178 0.82
  55.0542 C4H7+ 1 55.0542 0.39
  56.0495 C3H6N+ 1 56.0495 1.13
  57.0699 C4H9+ 1 57.0699 0.07
  58.0651 C3H8N+ 1 58.0651 0.01
  60.0444 C2H6NO+ 1 60.0444 0.2
  65.0385 C5H5+ 1 65.0386 -1.01
  67.0542 C5H7+ 1 67.0542 -0.42
  68.0495 C4H6N+ 1 68.0495 0.36
  69.0698 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -0.28
  71.0491 C4H7O+ 1 71.0491 -0.44
  71.0855 C5H11+ 1 71.0855 -0.23
  72.0444 C3H6NO+ 1 72.0444 -0.32
  72.0808 C4H10N+ 1 72.0808 -0.33
  74.0599 C3H8NO+ 1 74.06 -1.92
  77.0383 C6H5+ 1 77.0386 -3.65
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0699 C6H9+ 1 81.0699 0.22
  82.0651 C5H8N+ 1 82.0651 -0.14
  83.0491 C5H7O+ 1 83.0491 -0.11
  83.0855 C6H11+ 1 83.0855 -0.12
  84.0809 C5H10N+ 1 84.0808 0.97
  85.0648 C5H9O+ 1 85.0648 0.51
  85.1013 C6H13+ 1 85.1012 1.67
  86.0601 C4H8NO+ 1 86.06 0.22
  86.0964 C5H12N+ 1 86.0964 -0.15
  88.0757 C4H10NO+ 1 88.0757 0.26
  91.0542 C7H7+ 1 91.0542 0.25
  93.0699 C7H9+ 1 93.0699 0.37
  94.065 C6H8N+ 1 94.0651 -0.88
  95.0492 C6H7O+ 1 95.0491 0.26
  95.0855 C7H11+ 1 95.0855 0.09
  96.0808 C6H10N+ 1 96.0808 -0.01
  97.0648 C6H9O+ 1 97.0648 0.55
  97.1012 C7H13+ 1 97.1012 0.3
  98.0963 C6H12N+ 1 98.0964 -1.27
  100.0757 C5H10NO+ 1 100.0757 -0.02
  100.1121 C6H14N+ 1 100.1121 0.2
  102.0913 C5H12NO+ 1 102.0913 -0.02
  105.0699 C8H9+ 1 105.0699 -0.03
  107.0855 C8H11+ 1 107.0855 0.05
  108.0808 C7H10N+ 1 108.0808 0.18
  109.0648 C7H9O+ 1 109.0648 0.06
  109.0885 C7H11N+ 1 109.0886 -0.9
  109.1012 C8H13+ 1 109.1012 0.47
  110.0964 C7H12N+ 1 110.0964 -0.03
  111.0805 C7H11O+ 1 111.0804 0.2
  111.117 C8H15+ 1 111.1168 1.98
  114.0913 C6H12NO+ 1 114.0913 -0.41
  114.1277 C7H16N+ 1 114.1277 0.18
  121.1012 C9H13+ 1 121.1012 0.43
  122.0963 C8H12N+ 1 122.0964 -0.83
  124.1121 C8H14N+ 1 124.1121 0.23
  125.096 C8H13O+ 1 125.0961 -0.91
  128.1067 C7H14NO+ 1 128.107 -1.98
  128.1434 C8H18N+ 1 128.1434 0.21
  135.1169 C10H15+ 1 135.1168 0.77
  138.1277 C9H16N+ 1 138.1277 -0.15
  154.1588 C10H20N+ 1 154.159 -1.16
  156.1747 C10H22N+ 1 156.1747 0.36
  180.1741 C12H22N+ 1 180.1747 -3.46
  198.1854 C12H24NO+ 1 198.1852 0.59
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0022 205316 55
  53.0386 88575.2 23
  53.9974 34126.6 9
  54.0339 26657.5 7
  55.0179 447229.4 120
  55.0542 3717319.8 999
  56.0495 71905.8 19
  57.0699 1672710.2 449
  58.0651 115478.8 31
  60.0444 51253.9 13
  65.0385 16545.5 4
  67.0542 458999.1 123
  68.0495 35353.1 9
  69.0698 2272974.5 610
  70.0651 86726.6 23
  71.0491 41205.7 11
  71.0855 282908.3 76
  72.0444 198291.2 53
  72.0808 255760.1 68
  74.0599 11186.9 3
  77.0383 9606.1 2
  79.0542 599595.1 161
  80.0495 7615.7 2
  81.0699 480539.9 129
  82.0651 218478.3 58
  83.0491 135798.8 36
  83.0855 1095144 294
  84.0809 71380 19
  85.0648 21513.9 5
  85.1013 43568.5 11
  86.0601 277280.1 74
  86.0964 132269.1 35
  88.0757 19334.4 5
  91.0542 147803.4 39
  93.0699 404785.8 108
  94.065 14968.4 4
  95.0492 40854.9 10
  95.0855 323201.2 86
  96.0808 204894 55
  97.0648 202365.4 54
  97.1012 339647.6 91
  98.0963 20988 5
  100.0757 186804.7 50
  100.1121 52642.8 14
  102.0913 13326.7 3
  105.0699 46474.7 12
  107.0855 131211.8 35
  108.0808 18040.7 4
  109.0648 14145.2 3
  109.0885 24399.6 6
  109.1012 30085.3 8
  110.0964 68967.5 18
  111.0805 81456.5 21
  111.117 10491.6 2
  114.0913 58054.7 15
  114.1277 31274.5 8
  121.1012 73518.1 19
  122.0963 13326.9 3
  124.1121 50402.2 13
  125.096 17095.6 4
  128.1067 10008 2
  128.1434 14658.9 3
  135.1169 6374 1
  138.1277 23508.2 6
  154.1588 11098.1 2
  156.1747 28068.3 7
  180.1741 7053.3 1
  198.1854 661306.2 177
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo