ACCESSION: MSBNK-LCSB-LU050604
RECORD_TITLE: CP-728663; 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 506
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5937
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5935
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-728663
CH$NAME: (1aR,7bS)-5-[[[(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-yl]amino]methyl]-6-methoxy-3-methyl-1a,7b-dihydro-1H-cyclopropa[c]quinolin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H33N3O2
CH$EXACT_MASS: 419.2573
CH$SMILES: CC[C@H]1CC[C@H](NCC2=CC3=C(C=C2OC)[C@H]2C[C@H]2C(=O)N3C)[C@@H](N1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H33N3O2/c1-4-18-10-11-22(25(28-18)16-8-6-5-7-9-16)27-15-17-12-23-20(14-24(17)31-3)19-13-21(19)26(30)29(23)2/h5-9,12,14,18-19,21-22,25,27-28H,4,10-11,13,15H2,1-3H3/t18-,19+,21+,22-,25-/m0/s1
CH$LINK: PUBCHEM
CID:9888347
CH$LINK: INCHIKEY
KDGDTPNBDMVKHC-XIAWMOHYSA-N
CH$LINK: CHEMSPIDER
8064019
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 11.327 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 420.2646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24601370.5
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: splash10-052r-0900000000-839783823fb6463beacf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.88
53.0387 C4H5+ 1 53.0386 1.44
55.0542 C4H7+ 1 55.0542 -0.18
56.0495 C3H6N+ 1 56.0495 -0.17
58.0288 C2H4NO+ 1 58.0287 1.21
58.0651 C3H8N+ 1 58.0651 -0.25
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 0.09
68.0495 C4H6N+ 1 68.0495 -0.36
69.0335 C4H5O+ 1 69.0335 -0.21
69.0698 C5H9+ 1 69.0699 -0.88
70.0649 C4H8N+ 1 70.0651 -3.04
77.0386 C6H5+ 1 77.0386 0.76
79.0541 C6H7+ 1 79.0542 -1.37
80.0494 C5H6N+ 1 80.0495 -0.69
82.0651 C5H8N+ 1 82.0651 -0.83
84.0807 C5H10N+ 1 84.0808 -0.36
91.0542 C7H7+ 1 91.0542 -0.15
92.0621 C7H8+ 1 92.0621 1.03
93.0572 C6H7N+ 1 93.0573 -0.57
93.07 C7H9+ 1 93.0699 1.12
96.0444 C5H6NO+ 1 96.0444 -0.32
96.0808 C6H10N+ 1 96.0808 -0.01
97.0886 C6H11N+ 1 97.0886 0.09
103.0541 C8H7+ 1 103.0542 -1.26
104.0494 C7H6N+ 1 104.0495 -0.6
105.0698 C8H9+ 1 105.0699 -0.73
106.0651 C7H8N+ 1 106.0651 0.13
110.0964 C7H12N+ 1 110.0964 0.06
115.0541 C9H7+ 1 115.0542 -0.74
116.0496 C8H6N+ 1 116.0495 0.7
116.062 C9H8+ 1 116.0621 -0.11
117.0573 C8H7N+ 1 117.0573 -0.05
117.0698 C9H9+ 1 117.0699 -0.27
118.0651 C8H8N+ 1 118.0651 -0.47
119.0729 C8H9N+ 1 119.073 -0.24
119.0855 C9H11+ 1 119.0855 -0.45
120.0807 C8H10N+ 1 120.0808 -0.27
127.0543 C10H7+ 1 127.0542 0.64
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.5
130.0652 C9H8N+ 1 130.0651 0.25
130.0779 C10H10+ 1 130.0777 1.16
131.0492 C9H7O+ 2 131.0491 0.2
131.073 C9H9N+ 1 131.073 0.27
131.0855 C10H11+ 1 131.0855 -0.57
132.0808 C9H10N+ 1 132.0808 -0.06
134.0964 C9H12N+ 1 134.0964 -0.36
140.0495 C10H6N+ 1 140.0495 0.31
141.0698 C11H9+ 1 141.0699 -0.45
142.0649 C10H8N+ 1 142.0651 -1.7
143.073 C10H9N+ 1 143.073 0.25
143.0854 C11H11+ 1 143.0855 -0.62
144.0808 C10H10N+ 1 144.0808 -0.05
145.0648 C10H9O+ 2 145.0648 0.11
145.0886 C10H11N+ 1 145.0886 -0.35
145.1013 C11H13+ 1 145.1012 0.68
146.06 C9H8NO+ 1 146.06 -0.17
146.0964 C10H12N+ 1 146.0964 -0.33
147.0802 C10H11O+ 2 147.0804 -1.3
148.0759 C9H10NO+ 1 148.0757 1.11
153.0573 C11H7N+ 1 153.0573 0.11
154.0653 C11H8N+ 1 154.0651 1.12
155.0604 C10H7N2+ 1 155.0604 0.37
155.073 C11H9N+ 1 155.073 0.25
156.0808 C11H10N+ 1 156.0808 0.37
157.0648 C11H9O+ 2 157.0648 0.23
157.0887 C11H11N+ 1 157.0886 0.58
158.0964 C11H12N+ 1 158.0964 0.02
159.0678 C10H9NO+ 1 159.0679 -0.29
159.0806 C11H11O+ 2 159.0804 1.03
159.104 C11H13N+ 1 159.1043 -1.3
160.0757 C10H10NO+ 1 160.0757 -0.17
160.112 C11H14N+ 1 160.1121 -0.42
162.0913 C10H12NO+ 1 162.0913 -0.51
166.0651 C12H8N+ 1 166.0651 -0.21
167.0729 C12H9N+ 1 167.073 -0.19
168.0807 C12H10N+ 1 168.0808 -0.35
169.0645 C12H9O+ 2 169.0648 -1.83
170.0599 C11H8NO+ 1 170.06 -0.98
170.0966 C12H12N+ 1 170.0964 0.76
171.0678 C11H9NO+ 1 171.0679 -0.25
171.1168 C13H15+ 1 171.1168 -0.22
172.0758 C11H10NO+ 1 172.0757 0.57
172.0869 C10H10N3+ 2 172.0869 -0.33
173.0835 C11H11NO+ 1 173.0835 0.05
174.0913 C11H12NO+ 1 174.0913 -0.19
176.0708 C10H10NO2+ 1 176.0706 1.02
176.1068 C11H14NO+ 1 176.107 -1.11
183.0683 C12H9NO+ 1 183.0679 2.45
184.0754 C12H10NO+ 1 184.0757 -1.44
185.0834 C12H11NO+ 1 185.0835 -0.67
186.0913 C12H12NO+ 1 186.0913 -0.16
187.0991 C12H13NO+ 1 187.0992 -0.46
188.107 C12H14NO+ 1 188.107 -0.12
188.1432 C13H18N+ 1 188.1434 -0.73
200.0703 C12H10NO2+ 1 200.0706 -1.41
201.0784 C12H11NO2+ 1 201.0784 -0.01
204.1019 C12H14NO2+ 1 204.1019 0
214.0864 C13H12NO2+ 1 214.0863 0.61
214.0976 C12H12N3O+ 2 214.0975 0.31
216.1018 C13H14NO2+ 1 216.1019 -0.33
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0022 9856.8 1
53.0387 12810.4 2
55.0542 202850.8 35
56.0495 76313.1 13
58.0288 9229.9 1
58.0651 80195.3 14
65.0385 14381.8 2
67.0542 17056 3
68.0495 22848.6 4
69.0335 9318.5 1
69.0698 132351.3 23
70.0649 11242.1 1
77.0386 8759.1 1
79.0541 22628.2 3
80.0494 10062.3 1
82.0651 131419 23
84.0807 51623.2 9
91.0542 997622.2 175
92.0621 27858.7 4
93.0572 13621 2
93.07 21525.3 3
96.0444 48009.5 8
96.0808 71842 12
97.0886 148482.6 26
103.0541 44468.3 7
104.0494 21370.3 3
105.0698 59166.8 10
106.0651 38826.8 6
110.0964 12314.6 2
115.0541 177063.7 31
116.0496 11163.2 1
116.062 22480.4 3
117.0573 67747.2 11
117.0698 335092.8 59
118.0651 70454.9 12
119.0729 150166.1 26
119.0855 40847.6 7
120.0807 200638.7 35
127.0543 6769.2 1
128.062 116329.9 20
129.0698 370030.9 65
130.0652 177087.2 31
130.0779 15288.7 2
131.0492 17246.6 3
131.073 216724.8 38
131.0855 140571.3 24
132.0808 406102.1 71
134.0964 306913.6 54
140.0495 20705.4 3
141.0698 148307.4 26
142.0649 37795.4 6
143.073 606580.8 106
143.0854 100409.1 17
144.0808 1063724 187
145.0648 174679.7 30
145.0886 1074497 189
145.1013 56962.3 10
146.06 38853.2 6
146.0964 750351.4 132
147.0802 41036 7
148.0759 17912.5 3
153.0573 92420.7 16
154.0653 9819.6 1
155.0604 20615.8 3
155.073 17435 3
156.0808 58262.6 10
157.0648 59000.6 10
157.0887 299592.3 52
158.0964 4179683.5 736
159.0678 18367.9 3
159.0806 22331.1 3
159.104 27810.9 4
160.0757 209930.8 36
160.112 2143518.2 377
162.0913 119400.8 21
166.0651 13432.3 2
167.0729 348093.7 61
168.0807 335734 59
169.0645 30323.2 5
170.0599 84817.9 14
170.0966 31493.9 5
171.0678 220796.2 38
171.1168 12712.7 2
172.0758 64162 11
172.0869 75955.7 13
173.0835 966197.1 170
174.0913 1225566 215
176.0708 7821.8 1
176.1068 10918.6 1
183.0683 6874.9 1
184.0754 33482.4 5
185.0834 34052.3 5
186.0913 5670039.5 999
187.0991 53215.5 9
188.107 881293 155
188.1432 1236169.2 217
200.0703 9195 1
201.0784 84526.9 14
204.1019 157275 27
214.0864 122559.9 21
214.0976 22531.6 3
216.1018 985608.8 173
//
