ACCESSION: MSBNK-LCSB-LU050605
RECORD_TITLE: CP-728663; 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 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 5936
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5934
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 22256413
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: splash10-0a4l-1900000000-4ce7fbe6cc942aed52cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.42
53.0022 C3HO+ 1 53.0022 0.38
53.0386 C4H5+ 1 53.0386 0.51
54.0338 C3H4N+ 1 54.0338 -0.22
55.0542 C4H7+ 1 55.0542 -0.04
56.0495 C3H6N+ 1 56.0495 -0.11
58.0287 C2H4NO+ 1 58.0287 -0.1
58.0652 C3H8N+ 1 58.0651 0.87
65.0385 C5H5+ 1 65.0386 -0.84
67.0416 C4H5N+ 1 67.0417 -0.43
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -1.6
69.0334 C4H5O+ 1 69.0335 -1.53
69.0698 C5H9+ 1 69.0699 -1.21
70.0651 C4H8N+ 1 70.0651 -0.31
72.0806 C4H10N+ 1 72.0808 -1.84
77.0385 C6H5+ 1 77.0386 -0.53
79.0542 C6H7+ 1 79.0542 -0.88
80.0494 C5H6N+ 1 80.0495 -0.5
81.0573 C5H7N+ 1 81.0573 0.34
82.0651 C5H8N+ 1 82.0651 -0.18
84.0808 C5H10N+ 1 84.0808 0.1
89.0382 C7H5+ 1 89.0386 -3.79
91.0542 C7H7+ 1 91.0542 0.1
92.0494 C6H6N+ 1 92.0495 -1.18
92.062 C7H8+ 1 92.0621 -0.13
93.0572 C6H7N+ 1 93.0573 -1.06
93.0698 C7H9+ 1 93.0699 -0.84
94.0651 C6H8N+ 1 94.0651 0.03
95.0492 C6H7O+ 2 95.0491 0.26
96.0444 C5H6NO+ 1 96.0444 0.4
96.0808 C6H10N+ 1 96.0808 -0.01
97.0886 C6H11N+ 1 97.0886 0.17
102.0465 C8H6+ 1 102.0464 0.63
103.0542 C8H7+ 1 103.0542 -0.23
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 0.12
105.0699 C8H9+ 1 105.0699 -0.15
106.0652 C7H8N+ 1 106.0651 0.34
107.0491 C7H7O+ 2 107.0491 -0.5
110.06 C6H8NO+ 1 110.06 -0.35
110.0964 C7H12N+ 1 110.0964 0.13
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.37
116.0621 C9H8+ 1 116.0621 0.02
117.0573 C8H7N+ 1 117.0573 0.34
117.0699 C9H9+ 1 117.0699 -0.14
118.0651 C8H8N+ 1 118.0651 -0.4
119.073 C8H9N+ 1 119.073 0.15
119.0855 C9H11+ 1 119.0855 -0.2
120.0807 C8H10N+ 1 120.0808 -0.33
127.0542 C10H7+ 1 127.0542 -0.02
128.0502 C9H6N+ 1 128.0495 5.45
128.062 C10H8+ 1 128.0621 -0.05
129.0699 C10H9+ 1 129.0699 -0.03
130.0652 C9H8N+ 1 130.0651 0.48
130.0774 C10H10+ 1 130.0777 -2.59
131.0489 C9H7O+ 2 131.0491 -1.9
131.073 C9H9N+ 1 131.073 0.27
131.0853 C10H11+ 1 131.0855 -1.38
132.0445 C8H6NO+ 1 132.0444 0.93
132.0808 C9H10N+ 1 132.0808 -0.06
133.0645 C9H9O+ 2 133.0648 -1.94
133.1016 C10H13+ 1 133.1012 3.04
134.0964 C9H12N+ 1 134.0964 -0.13
140.0495 C10H6N+ 1 140.0495 0.2
141.0699 C11H9+ 1 141.0699 0.2
142.0652 C10H8N+ 1 142.0651 0.55
142.078 C11H10+ 1 142.0777 1.93
143.073 C10H9N+ 1 143.073 0.46
144.0808 C10H10N+ 1 144.0808 0.05
145.0648 C10H9O+ 2 145.0648 0.32
145.0886 C10H11N+ 1 145.0886 -0.35
146.06 C9H8NO+ 1 146.06 0.04
146.0964 C10H12N+ 1 146.0964 -0.22
147.0677 C9H9NO+ 1 147.0679 -1.39
147.0804 C10H11O+ 2 147.0804 -0.47
148.0757 C9H10NO+ 1 148.0757 0.08
153.0574 C11H7N+ 1 153.0573 0.51
154.0649 C11H8N+ 1 154.0651 -1.26
155.0492 C11H7O+ 2 155.0491 0.19
155.0604 C10H7N2+ 1 155.0604 0.27
155.0725 C11H9N+ 1 155.073 -3.1
156.0809 C11H10N+ 1 156.0808 0.66
157.065 C11H9O+ 2 157.0648 1.59
157.0887 C11H11N+ 1 157.0886 0.77
158.0964 C11H12N+ 1 158.0964 -0.08
159.068 C10H9NO+ 1 159.0679 0.57
159.08 C11H11O+ 2 159.0804 -2.51
159.104 C11H13N+ 1 159.1043 -1.3
160.0757 C10H10NO+ 1 160.0757 0.02
160.112 C11H14N+ 1 160.1121 -0.32
162.0914 C10H12NO+ 1 162.0913 0.15
166.0649 C12H8N+ 1 166.0651 -1.31
167.073 C12H9N+ 1 167.073 0.17
168.0808 C12H10N+ 1 168.0808 0.01
169.0647 C12H9O+ 2 169.0648 -0.66
169.0763 C11H9N2+ 1 169.076 1.58
170.06 C11H8NO+ 1 170.06 -0.35
170.0964 C12H12N+ 1 170.0964 0.13
171.0678 C11H9NO+ 1 171.0679 -0.25
172.0756 C11H10NO+ 1 172.0757 -0.58
172.0868 C10H10N3+ 2 172.0869 -0.6
173.0835 C11H11NO+ 1 173.0835 0.14
174.0914 C11H12NO+ 1 174.0913 0.16
184.0757 C12H10NO+ 1 184.0757 0.05
185.0835 C12H11NO+ 1 185.0835 -0.1
186.0914 C12H12NO+ 1 186.0913 0.09
187.0991 C12H13NO+ 1 187.0992 -0.3
188.107 C12H14NO+ 1 188.107 0.13
188.1433 C13H18N+ 1 188.1434 -0.49
200.07 C12H10NO2+ 1 200.0706 -2.86
201.0786 C12H11NO2+ 1 201.0784 0.68
204.1021 C12H14NO2+ 1 204.1019 1.12
214.0861 C13H12NO2+ 1 214.0863 -0.75
216.102 C13H14NO2+ 1 216.1019 0.3
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
51.023 5228.8 1
53.0022 14329.7 2
53.0386 27294.3 5
54.0338 5552.6 1
55.0542 275867 56
56.0495 58291 11
58.0287 12330.3 2
58.0652 64179.7 13
65.0385 49676 10
67.0416 5641 1
67.0542 20931.7 4
68.0494 39770.3 8
69.0334 8342.8 1
69.0698 100920.5 20
70.0651 8663.3 1
72.0806 6621.8 1
77.0385 11710.3 2
79.0542 37369 7
80.0494 30389.7 6
81.0573 5199 1
82.0651 235602.2 48
84.0808 30652.7 6
89.0382 6916.8 1
91.0542 1505490.4 308
92.0494 15337.3 3
92.062 53586.9 10
93.0572 29056.2 5
93.0698 21887.2 4
94.0651 5260.7 1
95.0492 29382.7 6
96.0444 21952.9 4
96.0808 61256.9 12
97.0886 98187.9 20
102.0465 7469.3 1
103.0542 150617.5 30
104.0494 44415 9
105.0447 10387.2 2
105.0699 104651.2 21
106.0652 45250.8 9
107.0491 17431.8 3
110.06 7539.7 1
110.0964 6144 1
115.0542 680175.1 139
116.0495 23305.7 4
116.0621 139664.1 28
117.0573 236290.1 48
117.0699 636160.1 130
118.0651 128160.8 26
119.073 167927.9 34
119.0855 52821.2 10
120.0807 163669.3 33
127.0542 25243.8 5
128.0502 25741.3 5
128.062 331418.6 68
129.0699 440590.7 90
130.0652 392777.2 80
130.0774 31983.7 6
131.0489 33804.3 6
131.073 482465.1 99
131.0853 126189.1 25
132.0445 24888.2 5
132.0808 312070.9 64
133.0645 8781.1 1
133.1016 6150.2 1
134.0964 183555.8 37
140.0495 51473.1 10
141.0699 263775.5 54
142.0652 225167.2 46
142.078 14860.1 3
143.073 1809006 371
144.0808 2141256 439
145.0648 245486.5 50
145.0886 1210767.9 248
146.06 50568.3 10
146.0964 419080.4 85
147.0677 12496.1 2
147.0804 14260 2
148.0757 12869.2 2
153.0574 164444.8 33
154.0649 27101.6 5
155.0492 10744.9 2
155.0604 82915.6 17
155.0725 20536 4
156.0809 154109.9 31
157.065 56107.2 11
157.0887 964512.9 197
158.0964 4868417.5 999
159.068 23955.4 4
159.08 20797.3 4
159.104 24529.9 5
160.0757 132824 27
160.112 636873.2 130
162.0914 93565.3 19
166.0649 39678.9 8
167.073 511396.9 104
168.0808 252203.9 51
169.0647 30030.5 6
169.0763 9794.2 2
170.06 190645.3 39
170.0964 13257 2
171.0678 257422.1 52
172.0756 107790.6 22
172.0868 53362.6 10
173.0835 599030.2 122
174.0914 340019.2 69
184.0757 29768.9 6
185.0835 58065.6 11
186.0914 2223420.5 456
187.0991 31358.2 6
188.107 146146.6 29
188.1433 201742.7 41
200.07 9886.3 2
201.0786 30937.9 6
204.1021 19991.9 4
214.0861 42260.2 8
216.102 61621 12
//
