ACCESSION: MSBNK-LCSB-LU050602
RECORD_TITLE: CP-728663; LC-ESI-QFT; MS2; CE: 30; 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 5960
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5958
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 22242644
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: splash10-014i-0390000000-68b84009b2059e494be0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.18
91.0538 C7H7+ 1 91.0542 -4.68
132.0806 C9H10N+ 1 132.0808 -1.68
146.0964 C10H12N+ 1 146.0964 -0.33
158.0962 C11H12N+ 1 158.0964 -1.33
160.112 C11H14N+ 1 160.1121 -0.7
173.0836 C11H11NO+ 1 173.0835 0.67
174.0912 C11H12NO+ 1 174.0913 -0.54
186.0913 C12H12NO+ 1 186.0913 -0.16
186.1278 C13H16N+ 1 186.1277 0.21
188.1072 C12H14NO+ 1 188.107 0.94
188.1432 C13H18N+ 1 188.1434 -1.05
201.0784 C12H11NO2+ 1 201.0784 -0.39
203.1541 C13H19N2+ 1 203.1543 -0.92
204.1018 C12H14NO2+ 1 204.1019 -0.6
214.0863 C13H12NO2+ 1 214.0863 0.25
216.1016 C13H14NO2+ 1 216.1019 -1.53
403.2381 C26H31N2O2+ 1 403.238 0.35
420.2644 C26H34N3O2+ 1 420.2646 -0.46
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.0651 22934.8 1
91.0538 37295.5 1
132.0806 20775.9 1
146.0964 41447.7 2
158.0962 52215.9 2
160.112 598705.5 30
173.0836 69081 3
174.0912 263299.7 13
186.0913 386593 19
186.1278 76147.2 3
188.1072 643939.9 32
188.1432 5417990 275
201.0784 40833.4 2
203.1541 92231.6 4
204.1018 124737.8 6
214.0863 26449.5 1
216.1016 19629088 999
403.2381 31779.3 1
420.2644 198756.1 10
//
