ACCESSION: MSBNK-LCSB-LU080706
RECORD_TITLE: Azacyclotridecan-2-one; LC-ESI-QFT; MS2; CE: 90; 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 9112
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9110
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 37318466
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-9000000000-e416662f79e4241365ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.76
53.0386 C4H5+ 1 53.0386 1.04
53.9975 C2NO+ 1 53.9974 1.23
54.0339 C3H4N+ 1 54.0338 0.72
55.0179 C3H3O+ 1 55.0178 1.1
55.0543 C4H7+ 1 55.0542 0.53
56.0495 C3H6N+ 1 56.0495 0.17
57.0699 C4H9+ 1 57.0699 0.41
58.0651 C3H8N+ 1 58.0651 0.34
60.0444 C2H6NO+ 1 60.0444 -0.3
65.0386 C5H5+ 1 65.0386 0.17
67.0542 C5H7+ 1 67.0542 -0.19
68.0495 C4H6N+ 1 68.0495 0.25
69.0699 C5H9+ 1 69.0699 -0.28
70.0651 C4H8N+ 1 70.0651 -0.39
71.0491 C4H7O+ 1 71.0491 -0.33
71.0855 C5H11+ 1 71.0855 -0.12
72.0444 C3H6NO+ 1 72.0444 -0.32
72.0808 C4H10N+ 1 72.0808 -0.33
74.0601 C3H8NO+ 1 74.06 0.66
77.0385 C6H5+ 1 77.0386 -1.18
79.0542 C6H7+ 1 79.0542 0.11
80.0495 C5H6N+ 1 80.0495 -0.16
81.0699 C6H9+ 1 81.0699 0.31
82.0651 C5H8N+ 1 82.0651 -0.05
83.0492 C5H7O+ 1 83.0491 0.35
83.0855 C6H11+ 1 83.0855 0.06
84.0807 C5H10N+ 1 84.0808 -0.85
85.0649 C5H9O+ 1 85.0648 1.32
85.1014 C6H13+ 1 85.1012 2.11
86.0601 C4H8NO+ 1 86.06 0.13
86.0964 C5H12N+ 1 86.0964 -0.15
88.0756 C4H10NO+ 1 88.0757 -0.61
91.0543 C7H7+ 1 91.0542 0.58
93.0699 C7H9+ 1 93.0699 0.53
94.0652 C6H8N+ 1 94.0651 0.98
95.0492 C6H7O+ 1 95.0491 0.66
95.0856 C7H11+ 1 95.0855 0.33
96.0808 C6H10N+ 1 96.0808 0.47
97.0649 C6H9O+ 1 97.0648 0.63
97.1012 C7H13+ 1 97.1012 0.3
98.0964 C6H12N+ 1 98.0964 -0.18
100.0757 C5H10NO+ 1 100.0757 0.05
100.1122 C6H14N+ 1 100.1121 0.88
105.0698 C8H9+ 1 105.0699 -0.69
107.0855 C8H11+ 1 107.0855 0.19
108.0808 C7H10N+ 1 108.0808 -0.1
109.065 C7H9O+ 1 109.0648 1.81
109.0886 C7H11N+ 1 109.0886 -0.13
109.1011 C8H13+ 1 109.1012 -0.58
110.0966 C7H12N+ 1 110.0964 1.91
111.0805 C7H11O+ 1 111.0804 0.54
114.0916 C6H12NO+ 1 114.0913 1.86
121.1012 C9H13+ 1 121.1012 0.12
122.0966 C8H12N+ 1 122.0964 1.67
124.1123 C8H14N+ 1 124.1121 1.95
198.1852 C12H24NO+ 1 198.1852 -0.03
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0022 358550.8 85
53.0386 155666.1 37
53.9975 62689.2 14
54.0339 53542.5 12
55.0179 539835.9 128
55.0543 4181320 999
56.0495 89404.8 21
57.0699 1199985.2 286
58.0651 85320.3 20
60.0444 29979.9 7
65.0386 47046.6 11
67.0542 467167.5 111
68.0495 40677.1 9
69.0699 1634446.8 390
70.0651 86525.6 20
71.0491 21581.8 5
71.0855 111452.8 26
72.0444 153696.8 36
72.0808 162810.3 38
74.0601 8229.9 1
77.0385 17574.2 4
79.0542 575651.8 137
80.0495 21014.4 5
81.0699 327978.4 78
82.0651 196651.8 46
83.0492 88527.5 21
83.0855 387878 92
84.0807 30500.8 7
85.0649 9575.7 2
85.1014 10299.5 2
86.0601 130912.7 31
86.0964 77525.4 18
88.0756 12538.2 2
91.0543 194859.4 46
93.0699 211808.7 50
94.0652 18922.2 4
95.0492 89456.4 21
95.0856 157600.8 37
96.0808 138376.3 33
97.0649 92315.3 22
97.1012 85044.5 20
98.0964 7892.9 1
100.0757 45976.6 10
100.1122 23012.3 5
105.0698 33178.3 7
107.0855 42413.3 10
108.0808 28047.2 6
109.065 9389.5 2
109.0886 22181.2 5
109.1011 9739.3 2
110.0966 32281.3 7
111.0805 22722.9 5
114.0916 7134.6 1
121.1012 10839.5 2
122.0966 8143 1
124.1123 9658.7 2
198.1852 46224.8 11
//
