ACCESSION: MSBNK-LCSB-LU050603
RECORD_TITLE: CP-728663; LC-ESI-QFT; MS2; CE: 45; 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 5952
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5951
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 27198309
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: splash10-00kr-0940000000-01db735df3620c064813
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.43
56.0494 C3H6N+ 1 56.0495 -1.47
58.0651 C3H8N+ 1 58.0651 -0.97
67.0542 C5H7+ 1 67.0542 -0.93
68.0494 C4H6N+ 1 68.0495 -0.92
69.0698 C5H9+ 1 69.0699 -1.43
72.0807 C4H10N+ 1 72.0808 -1.52
82.0651 C5H8N+ 1 82.0651 -0.64
84.0808 C5H10N+ 1 84.0808 0.55
91.0541 C7H7+ 1 91.0542 -1.24
93.0698 C7H9+ 1 93.0699 -1.01
96.044 C5H6NO+ 1 96.0444 -3.65
96.0806 C6H10N+ 1 96.0808 -1.6
97.0885 C6H11N+ 1 97.0886 -1.17
103.0543 C8H7+ 1 103.0542 0.51
105.0698 C8H9+ 1 105.0699 -0.73
106.0651 C7H8N+ 1 106.0651 -0.66
115.0537 C9H7+ 1 115.0542 -4.46
117.0697 C9H9+ 1 117.0699 -1.31
118.0651 C8H8N+ 1 118.0651 -0.21
119.0728 C8H9N+ 1 119.073 -1.58
119.0855 C9H11+ 1 119.0855 0.19
120.0806 C8H10N+ 1 120.0808 -1.41
128.062 C10H8+ 1 128.0621 -0.53
129.0697 C10H9+ 1 129.0699 -1.09
130.0651 C9H8N+ 1 130.0651 -0.34
131.0729 C9H9N+ 1 131.073 -0.31
131.0854 C10H11+ 1 131.0855 -0.68
132.0807 C9H10N+ 1 132.0808 -0.87
134.0963 C9H12N+ 1 134.0964 -0.92
141.0698 C11H9+ 1 141.0699 -0.67
143.0728 C10H9N+ 1 143.073 -1.24
143.0854 C11H11+ 1 143.0855 -1.16
144.0806 C10H10N+ 1 144.0808 -1.01
145.0645 C10H9O+ 2 145.0648 -1.78
145.0885 C10H11N+ 1 145.0886 -0.87
145.1008 C11H13+ 1 145.1012 -2.68
146.0963 C10H12N+ 1 146.0964 -0.96
147.0802 C10H11O+ 2 147.0804 -1.82
156.0803 C11H10N+ 1 156.0808 -2.86
157.0646 C11H9O+ 2 157.0648 -1.23
157.0884 C11H11N+ 1 157.0886 -1.17
158.0963 C11H12N+ 1 158.0964 -0.66
159.0803 C11H11O+ 2 159.0804 -0.79
159.1041 C11H13N+ 1 159.1043 -0.92
160.0757 C10H10NO+ 1 160.0757 -0.17
160.1119 C11H14N+ 1 160.1121 -0.99
162.0912 C10H12NO+ 1 162.0913 -0.89
167.0729 C12H9N+ 1 167.073 -0.01
168.0807 C12H10N+ 1 168.0808 -0.54
170.0589 C11H8NO+ 1 170.06 -6.73
170.0962 C12H12N+ 1 170.0964 -1.3
171.0678 C11H9NO+ 1 171.0679 -0.6
171.1163 C13H15+ 1 171.1168 -3.26
172.0759 C11H10NO+ 1 172.0757 1.19
172.0866 C10H10N3+ 2 172.0869 -1.75
173.0834 C11H11NO+ 1 173.0835 -0.56
174.0912 C11H12NO+ 1 174.0913 -0.9
176.0703 C10H10NO2+ 1 176.0706 -1.58
186.0912 C12H12NO+ 1 186.0913 -0.57
187.099 C12H13NO+ 1 187.0992 -0.79
188.107 C12H14NO+ 1 188.107 -0.12
188.1431 C13H18N+ 1 188.1434 -1.54
201.0784 C12H11NO2+ 1 201.0784 -0.39
204.1017 C12H14NO2+ 1 204.1019 -0.82
214.086 C13H12NO2+ 1 214.0863 -0.96
214.0973 C12H12N3O+ 2 214.0975 -0.69
216.1017 C13H14NO2+ 1 216.1019 -1.11
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
55.0541 63172.6 7
56.0494 44975.5 5
58.0651 77815.4 9
67.0542 10894.4 1
68.0494 11051.1 1
69.0698 53595.4 6
72.0807 10460.2 1
82.0651 25724.4 3
84.0808 34458.9 4
91.0541 336544.9 42
93.0698 13874.2 1
96.044 37005.9 4
96.0806 38144 4
97.0885 74199.9 9
103.0543 8989.9 1
105.0698 25349.7 3
106.0651 28284.3 3
115.0537 29951.3 3
117.0697 75983.7 9
118.0651 28835.5 3
119.0728 40085.4 5
119.0855 13564.9 1
120.0806 113279.2 14
128.062 15729.7 1
129.0697 142788.3 17
130.0651 45985.8 5
131.0729 42900.6 5
131.0854 65629.2 8
132.0807 211243.8 26
134.0963 171958.4 21
141.0698 16486.4 2
143.0728 63626.5 7
143.0854 51774.3 6
144.0806 176505.5 22
145.0645 42205 5
145.0885 346620.3 43
145.1008 47631.3 5
146.0963 475167.2 59
147.0802 24862.3 3
156.0803 10113.2 1
157.0646 17528.6 2
157.0884 27211.9 3
158.0963 1187150.5 149
159.0803 21132.1 2
159.1041 10624.7 1
160.0757 155616.8 19
160.1119 2903360.8 364
162.0912 59701.7 7
167.0729 62234.3 7
168.0807 117234.2 14
170.0589 11882.9 1
170.0962 30591.3 3
171.0678 46102.2 5
171.1163 11791.5 1
172.0759 15924.1 2
172.0866 16774.2 2
173.0834 594096 74
174.0912 1416909.1 178
176.0703 19625.8 2
186.0912 4495918.5 564
187.099 48685.3 6
188.107 2070804.2 260
188.1431 3737505.8 469
201.0784 111708 14
204.1017 536634.8 67
214.086 141062.7 17
214.0973 53662.9 6
216.1017 7952084 999
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