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
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