ACCESSION: MSBNK-LCSB-LU044303
RECORD_TITLE: CP-122721; 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 443
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8254
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-122721
CH$NAME: (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23F3N2O2
CH$EXACT_MASS: 380.1712
CH$SMILES: COC1=C(CN[C@H]2CCCN[C@H]2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
CH$LINK: CAS
145742-28-5
CH$LINK: PUBCHEM
CID:9821217
CH$LINK: INCHIKEY
ZIWFCOIGUNPHPM-HKUYNNGSSA-N
CH$LINK: CHEMSPIDER
7996966
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1784
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59712404.25
MS$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$SPLASH: splash10-03di-0900000000-fb6704d0dc25b9a6de0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.01
56.0495 C3H6N+ 1 56.0495 0.17
68.0494 C4H6N+ 1 68.0495 -1.55
82.0651 C5H8N+ 2 82.0651 -0.42
91.0542 C7H7+ 2 91.0542 -0.59
103.0541 C8H7+ 2 103.0542 -1
109.0448 C7H6F+ 2 109.0448 -0.17
111.0604 C7H8F+ 2 111.0605 -0.65
115.0542 C9H7+ 2 115.0542 -0.16
117.0573 C8H7N+ 2 117.0573 -0.06
117.0698 C9H9+ 2 117.0699 -0.28
118.0649 C8H8N+ 2 118.0651 -1.9
119.0731 C8H9N+ 2 119.073 0.91
128.062 C10H8+ 2 128.0621 -0.07
130.0651 C9H8N+ 2 130.0651 0.12
131.0856 C10H11+ 2 131.0855 0.24
132.0808 C9H10N+ 2 132.0808 -0.07
143.0856 C11H11+ 2 143.0855 0.34
158.0966 C11H12N+ 3 158.0964 0.86
160.112 C11H14N+ 3 160.1121 -0.54
175.0365 C8H6F3O+ 2 175.0365 -0.1
177.0521 C8H8F3O+ 2 177.0522 -0.15
193.0468 C8H8F3O2+ 3 193.0471 -1.37
203.0424 C8H6F3N2O+ 2 203.0427 -1.15
205.0471 C9H8F3O2+ 3 205.0471 0.12
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0543 53497.3 1
56.0495 103781.5 1
68.0494 154277.7 2
82.0651 1164162.1 22
91.0542 1182693.2 22
103.0541 103045.1 1
109.0448 172756.5 3
111.0604 90574.8 1
115.0542 349943.3 6
117.0573 162106.6 3
117.0698 516408.4 9
118.0649 56185.2 1
119.0731 145913.4 2
128.062 273423.8 5
130.0651 318081.4 6
131.0856 698342.5 13
132.0808 4346260 83
143.0856 275051.2 5
158.0966 155539.3 2
160.112 51948684 999
175.0365 660213.2 12
177.0521 358588 6
193.0468 64843 1
203.0424 221828.7 4
205.0471 2819469.2 54
//
