ACCESSION: MSBNK-LCSB-LU080704
RECORD_TITLE: Azacyclotridecan-2-one; LC-ESI-QFT; MS2; CE: 60; 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 9161
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9159
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 40491341.78125
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: splash10-052b-9400000000-6b0e83f75d5e529cc8f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.66
54.0339 C3H4N+ 1 54.0338 0.65
55.0179 C3H3O+ 1 55.0178 0.33
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 0.38
57.0699 C4H9+ 1 57.0699 0.01
58.0651 C3H8N+ 1 58.0651 -0.38
59.0491 C3H7O+ 1 59.0491 -0.45
60.0444 C2H6NO+ 1 60.0444 0.08
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.53
68.0494 C4H6N+ 1 68.0495 -1.43
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.82
71.0491 C4H7O+ 1 71.0491 -0.76
71.0855 C5H11+ 1 71.0855 -0.55
72.0443 C3H6NO+ 1 72.0444 -0.85
72.0807 C4H10N+ 1 72.0808 -0.65
74.06 C3H8NO+ 1 74.06 -0.89
74.0963 C4H12N+ 1 74.0964 -1.51
79.0542 C6H7+ 1 79.0542 -0.28
81.0699 C6H9+ 1 81.0699 0.13
82.0651 C5H8N+ 1 82.0651 -0.05
83.0492 C5H7O+ 1 83.0491 0.26
83.0855 C6H11+ 1 83.0855 -0.49
84.0807 C5H10N+ 1 84.0808 -0.48
85.0648 C5H9O+ 1 85.0648 0.51
85.1012 C6H13+ 1 85.1012 -0.04
86.06 C4H8NO+ 1 86.06 -0.22
86.0964 C5H12N+ 1 86.0964 -0.23
88.0756 C4H10NO+ 1 88.0757 -1.3
91.0542 C7H7+ 1 91.0542 0.16
93.0699 C7H9+ 1 93.0699 0.12
95.0855 C7H11+ 1 95.0855 0.17
96.0808 C6H10N+ 1 96.0808 -0.25
97.0648 C6H9O+ 1 97.0648 0.39
97.1012 C7H13+ 1 97.1012 0.07
98.0965 C6H12N+ 1 98.0964 0.36
99.0804 C6H11O+ 1 99.0804 -0.7
100.0757 C5H10NO+ 1 100.0757 -0.18
100.112 C6H14N+ 1 100.1121 -0.72
102.0913 C5H12NO+ 1 102.0913 0.05
105.0701 C8H9+ 1 105.0699 2.14
107.0855 C8H11+ 1 107.0855 -0.24
108.0805 C7H10N+ 1 108.0808 -3
109.0651 C7H9O+ 1 109.0648 3.28
109.0886 C7H11N+ 1 109.0886 0.36
109.1011 C8H13+ 1 109.1012 -0.3
110.0964 C7H12N+ 1 110.0964 0.04
111.0804 C7H11O+ 1 111.0804 -0.21
111.1168 C8H15+ 1 111.1168 0.12
114.0914 C6H12NO+ 1 114.0913 0.19
114.1278 C7H16N+ 1 114.1277 0.72
121.1011 C9H13+ 1 121.1012 -0.39
122.0966 C8H12N+ 1 122.0964 1.61
123.1169 C9H15+ 1 123.1168 0.37
124.1121 C8H14N+ 1 124.1121 0.48
125.0961 C8H13O+ 1 125.0961 0.31
128.1069 C7H14NO+ 1 128.107 -0.44
128.1434 C8H18N+ 1 128.1434 0.21
135.1167 C10H15+ 1 135.1168 -0.69
137.1328 C10H17+ 1 137.1325 2.14
138.1276 C9H16N+ 1 138.1277 -0.7
139.1116 C9H15O+ 1 139.1117 -0.86
142.1229 C8H16NO+ 1 142.1226 1.49
142.1591 C9H20N+ 1 142.159 0.46
154.1592 C10H20N+ 1 154.159 1.02
156.1747 C10H22N+ 1 156.1747 0.26
163.148 C12H19+ 1 163.1481 -0.49
180.1745 C12H22N+ 1 180.1747 -0.75
198.1853 C12H24NO+ 1 198.1852 0.05
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0022 147263.5 21
53.0386 45029 6
53.9975 20745.2 3
54.0339 16670.8 2
55.0179 346415.4 50
55.0542 2877656.5 422
56.0495 47544.9 6
57.0699 1981684.8 290
58.0651 131863.7 19
59.0491 21225.3 3
60.0444 38691.5 5
65.0386 10115.2 1
67.0542 406074.2 59
68.0494 29543.3 4
69.0698 2687190 394
70.0651 98056.9 14
71.0491 78388.2 11
71.0855 644243.8 94
72.0443 232524 34
72.0807 377031 55
74.06 8839.1 1
74.0963 13900.6 2
79.0542 475094.7 69
81.0699 639411.7 93
82.0651 197170.3 28
83.0492 168100.8 24
83.0855 2287602 335
84.0807 94034.6 13
85.0648 54568.6 8
85.1012 127627.1 18
86.06 509765.2 74
86.0964 154492.5 22
88.0756 47987.6 7
91.0542 80919.7 11
93.0699 522472.8 76
95.0855 509460.2 74
96.0808 259730.8 38
97.0648 403704.6 59
97.1012 1121707.8 164
98.0965 34597.2 5
99.0804 32520.7 4
100.0757 544217.9 79
100.112 84745.1 12
102.0913 15278.4 2
105.0701 32809.7 4
107.0855 326426.9 47
108.0805 6980.9 1
109.0651 7056.9 1
109.0886 14814.9 2
109.1011 81746.1 11
110.0964 150699.7 22
111.0804 240072.2 35
111.1168 41945.3 6
114.0914 199897.8 29
114.1278 65766.3 9
121.1011 261422.4 38
122.0966 8633.2 1
123.1169 22215.3 3
124.1121 126125.7 18
125.0961 109186.9 16
128.1069 50800.8 7
128.1434 51003.8 7
135.1167 26390.9 3
137.1328 12272.3 1
138.1276 79556.5 11
139.1116 35728.2 5
142.1229 12253.8 1
142.1591 15334.1 2
154.1592 19715.9 2
156.1747 106386.4 15
163.148 25729.8 3
180.1745 44999.5 6
198.1853 6809760 999
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