ACCESSION: MSBNK-LCSB-LU050606
RECORD_TITLE: CP-728663; 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 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 5898
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5894
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 25174143
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: splash10-052f-1900000000-9b3ff4b0814cd36e4ae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.57
53.0022 C3HO+ 1 53.0022 0.74
53.0385 C4H5+ 1 53.0386 -1
54.0338 C3H4N+ 1 54.0338 -0.01
55.0542 C4H7+ 1 55.0542 -0.18
56.0495 C3H6N+ 1 56.0495 -0.31
58.0287 C2H4NO+ 1 58.0287 -0.1
58.0651 C3H8N+ 1 58.0651 -0.31
63.0229 C5H3+ 1 63.0229 -0.61
65.0385 C5H5+ 1 65.0386 -0.84
67.0416 C4H5N+ 1 67.0417 -0.78
67.0541 C5H7+ 1 67.0542 -1.95
68.0494 C4H6N+ 1 68.0495 -1.6
69.0698 C5H9+ 1 69.0699 -1.1
77.0384 C6H5+ 1 77.0386 -2.41
79.0542 C6H7+ 1 79.0542 -0.69
80.0494 C5H6N+ 1 80.0495 -1.26
81.0573 C5H7N+ 1 81.0573 -0.13
82.0651 C5H8N+ 1 82.0651 -0.64
84.0807 C5H10N+ 1 84.0808 -0.54
89.0385 C7H5+ 1 89.0386 -0.62
91.0542 C7H7+ 1 91.0542 -0.32
92.0493 C6H6N+ 1 92.0495 -1.67
92.062 C7H8+ 1 92.0621 -0.29
93.0573 C6H7N+ 1 93.0573 -0.49
93.07 C7H9+ 1 93.0699 1.04
94.0653 C6H8N+ 1 94.0651 1.73
95.0491 C6H7O+ 2 95.0491 -0.46
95.073 C6H9N+ 1 95.073 0.12
96.0444 C5H6NO+ 1 96.0444 0.32
96.0806 C6H10N+ 1 96.0808 -1.36
97.0886 C6H11N+ 1 97.0886 -0.15
102.0464 C8H6+ 1 102.0464 -0.49
103.0542 C8H7+ 1 103.0542 -0.45
104.0494 C7H6N+ 1 104.0495 -0.82
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0698 C8H9+ 1 105.0699 -0.37
106.0651 C7H8N+ 1 106.0651 -0.16
107.0491 C7H7O+ 2 107.0491 -0.85
110.0601 C6H8NO+ 1 110.06 0.41
115.0542 C9H7+ 1 115.0542 -0.35
116.0494 C8H6N+ 1 116.0495 -0.42
116.062 C9H8+ 1 116.0621 -0.51
117.0573 C8H7N+ 1 117.0573 -0.12
117.0698 C9H9+ 1 117.0699 -0.92
118.065 C8H8N+ 1 118.0651 -0.73
119.0729 C8H9N+ 1 119.073 -0.24
119.0854 C9H11+ 1 119.0855 -1.16
120.0807 C8H10N+ 1 120.0808 -0.46
127.0541 C10H7+ 1 127.0542 -0.92
128.0499 C9H6N+ 1 128.0495 3.66
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.62
130.0651 C9H8N+ 1 130.0651 -0.1
131.0491 C9H7O+ 2 131.0491 -0.27
131.0729 C9H9N+ 1 131.073 -0.31
131.0851 C10H11+ 1 131.0855 -3.36
132.0445 C8H6NO+ 1 132.0444 0.58
132.0807 C9H10N+ 1 132.0808 -0.64
133.0647 C9H9O+ 2 133.0648 -0.68
134.0963 C9H12N+ 1 134.0964 -1.04
140.0494 C10H6N+ 1 140.0495 -0.35
141.0698 C11H9+ 1 141.0699 -0.35
142.0651 C10H8N+ 1 142.0651 0.12
143.0729 C10H9N+ 1 143.073 -0.07
144.0807 C10H10N+ 1 144.0808 -0.58
145.0647 C10H9O+ 2 145.0648 -0.41
145.0885 C10H11N+ 1 145.0886 -0.87
146.0599 C9H8NO+ 1 146.06 -0.69
146.0963 C10H12N+ 1 146.0964 -1.06
147.0679 C9H9NO+ 1 147.0679 -0.04
147.0805 C10H11O+ 2 147.0804 0.15
148.0756 C9H10NO+ 1 148.0757 -0.74
153.0573 C11H7N+ 1 153.0573 -0.19
154.065 C11H8N+ 1 154.0651 -0.56
155.049 C11H7O+ 2 155.0491 -0.6
155.0604 C10H7N2+ 1 155.0604 -0.03
155.0724 C11H9N+ 1 155.073 -3.49
156.0808 C11H10N+ 1 156.0808 0.07
157.0886 C11H11N+ 1 157.0886 0
158.0963 C11H12N+ 1 158.0964 -0.56
159.068 C10H9NO+ 1 159.0679 0.57
159.0806 C11H11O+ 2 159.0804 1.23
159.104 C11H13N+ 1 159.1043 -1.5
160.0755 C10H10NO+ 1 160.0757 -1.13
160.112 C11H14N+ 1 160.1121 -0.7
162.0915 C10H12NO+ 1 162.0913 0.9
166.065 C12H8N+ 1 166.0651 -1.04
167.0729 C12H9N+ 1 167.073 -0.28
168.0807 C12H10N+ 1 168.0808 -0.72
169.0647 C12H9O+ 2 169.0648 -0.39
169.0767 C11H9N2+ 1 169.076 4.01
170.0599 C11H8NO+ 1 170.06 -0.62
171.0677 C11H9NO+ 1 171.0679 -0.69
172.0756 C11H10NO+ 1 172.0757 -0.49
172.0864 C10H10N3+ 2 172.0869 -3.17
173.0835 C11H11NO+ 1 173.0835 -0.3
174.0912 C11H12NO+ 1 174.0913 -0.81
183.068 C12H9NO+ 1 183.0679 0.95
184.0754 C12H10NO+ 1 184.0757 -1.44
185.0833 C12H11NO+ 1 185.0835 -1.33
186.0912 C12H12NO+ 1 186.0913 -0.57
187.099 C12H13NO+ 1 187.0992 -0.87
188.1069 C12H14NO+ 1 188.107 -0.44
188.1432 C13H18N+ 1 188.1434 -0.97
200.0702 C12H10NO2+ 1 200.0706 -1.79
201.0782 C12H11NO2+ 1 201.0784 -1.07
214.0861 C13H12NO2+ 1 214.0863 -0.75
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
51.0228 5210.7 1
53.0022 20044.2 6
53.0385 54828.9 16
54.0338 15644.9 4
55.0542 301480 90
56.0495 58890 17
58.0287 16624.2 5
58.0651 54333.9 16
63.0229 13288.3 4
65.0385 139237.1 42
67.0416 16114.5 4
67.0541 21547.2 6
68.0494 47785.6 14
69.0698 54674.5 16
77.0384 30121.6 9
79.0542 74134.1 22
80.0494 52720.9 15
81.0573 6972 2
82.0651 299684.2 90
84.0807 14454.6 4
89.0385 18213.7 5
91.0542 2400359.8 724
92.0493 24306.7 7
92.062 58330.6 17
93.0573 38709.6 11
93.07 26939.8 8
94.0653 10451 3
95.0491 109388.8 33
95.073 6532.9 1
96.0444 8149 2
96.0806 47261.3 14
97.0886 39635.9 11
102.0464 43090.2 13
103.0542 374650.7 113
104.0494 78223.4 23
105.0446 54815.8 16
105.0698 133450.5 40
106.0651 45390.2 13
107.0491 20610.5 6
110.0601 11144.6 3
115.0542 1782550.6 537
116.0494 54818.5 16
116.062 435502 131
117.0573 471141.8 142
117.0698 734568.6 221
118.065 202810.4 61
119.0729 165195.7 49
119.0854 37398.3 11
120.0807 111931.1 33
127.0541 73216.5 22
128.0499 63080.7 19
128.062 624292.1 188
129.0698 430027.7 129
130.0651 745477.2 224
131.0491 55771.1 16
131.0729 803510.3 242
131.0851 92880.6 28
132.0445 26225.1 7
132.0807 222786.1 67
133.0647 10134.3 3
134.0963 92559.9 27
140.0494 76155.6 22
141.0698 239591.3 72
142.0651 773615.6 233
143.0729 3059640 923
144.0807 2546473.8 768
145.0647 235350.2 71
145.0885 891105.8 268
146.0599 59892.5 18
146.0963 163073.5 49
147.0679 9939.1 2
147.0805 5681.7 1
148.0756 13364.2 4
153.0573 208200 62
154.065 54019.5 16
155.049 12115.3 3
155.0604 135860.3 40
155.0724 27112.1 8
156.0808 390092.1 117
157.0886 1616230.4 487
158.0963 3311319 999
159.068 30847.2 9
159.0806 14646 4
159.104 16899.2 5
160.0755 123652.9 37
160.112 144022.8 43
162.0915 29330.4 8
166.065 74061.5 22
167.0729 455757.1 137
168.0807 105324.4 31
169.0647 22992.8 6
169.0767 5510.7 1
170.0599 273691.1 82
171.0677 162238 48
172.0756 128951.4 38
172.0864 17757.6 5
173.0835 263057.4 79
174.0912 86778.1 26
183.068 8158.5 2
184.0754 38128.7 11
185.0833 57946.6 17
186.0912 544282.2 164
187.099 8809 2
188.1069 14309.9 4
188.1432 27179.4 8
200.0702 8844.9 2
201.0782 8652.3 2
214.0861 12624.5 3
//
