ACCESSION: MSBNK-LCSB-LU044304
RECORD_TITLE: CP-122721; LC-ESI-QFT; MS2; CE: 60; 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 8261
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8260
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 51308598.625
MS$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$SPLASH: splash10-03e9-1900000000-77fd5be36eb1cbd7cceb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.62
54.0338 C3H4N+ 1 54.0338 -0.83
55.0542 C4H7+ 1 55.0542 -0.3
56.0494 C3H6N+ 1 56.0495 -0.92
58.0651 C3H8N+ 1 58.0651 -1.17
65.0385 C5H5+ 1 65.0386 -0.54
67.0415 C4H5N+ 1 67.0417 -1.52
68.0494 C4H6N+ 1 68.0495 -1.43
68.9945 CF3+ 1 68.9947 -2.76
69.0572 C4H7N+ 1 69.0573 -1.46
79.0541 C6H7+ 1 79.0542 -1.24
80.0494 C5H6N+ 1 80.0495 -1.21
82.0651 C5H8N+ 2 82.0651 -0.79
83.0291 C5H4F+ 2 83.0292 -0.6
91.0542 C7H7+ 2 91.0542 -0.59
103.0542 C8H7+ 2 103.0542 -0.56
104.0493 C7H6N+ 2 104.0495 -1.37
105.0698 C8H9+ 2 105.0699 -0.62
106.065 C7H8N+ 2 106.0651 -0.9
109.0448 C7H6F+ 2 109.0448 -0.31
111.0604 C7H8F+ 2 111.0605 -0.24
115.0542 C9H7+ 2 115.0542 -0.49
116.062 C9H8+ 2 116.0621 -0.78
117.0573 C8H7N+ 2 117.0573 -0.39
117.0698 C9H9+ 2 117.0699 -0.8
118.065 C8H8N+ 2 118.0651 -1.13
119.049 C8H7O+ 2 119.0491 -0.84
119.0604 C7H7N2+ 2 119.0604 -0.03
119.0729 C8H9N+ 2 119.073 -0.44
128.062 C10H8+ 2 128.0621 -0.66
129.0698 C10H9+ 2 129.0699 -0.28
130.0651 C9H8N+ 2 130.0651 0
131.0734 C9H9N+ 3 131.073 3.52
131.0855 C10H11+ 2 131.0855 -0.11
132.0807 C9H10N+ 2 132.0808 -0.64
141.0696 C11H9+ 2 141.0699 -1.86
143.0855 C11H11+ 2 143.0855 -0.41
144.0806 C10H10N+ 2 144.0808 -1.11
145.0646 C10H9O+ 2 145.0648 -1.47
145.0887 C10H11N+ 3 145.0886 0.91
155.0606 C10H7N2+ 3 155.0604 1.14
158.0964 C11H12N+ 3 158.0964 0.09
159.1037 C11H13N+ 2 159.1043 -3.73
160.1119 C11H14N+ 2 160.1121 -0.83
175.0364 C8H6F3O+ 2 175.0365 -0.54
177.0521 C8H8F3O+ 2 177.0522 -0.67
193.0467 C8H8F3O2+ 3 193.0471 -1.84
203.0423 C8H6F3N2O+ 2 203.0427 -1.6
205.047 C9H8F3O2+ 3 205.0471 -0.48
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0385 31895.8 1
54.0338 50652.4 2
55.0542 269000.3 10
56.0494 229459.6 9
58.0651 42255.7 1
65.0385 113280.4 4
67.0415 112829.8 4
68.0494 396501.4 15
68.9945 74998.7 3
69.0572 120636.4 4
79.0541 24917.5 1
80.0494 109148 4
82.0651 2504862.5 100
83.0291 81030.7 3
91.0542 3868755.2 155
103.0542 568751.6 22
104.0493 172535.7 6
105.0698 285509.4 11
106.065 40801.6 1
109.0448 1466334.2 58
111.0604 124019 4
115.0542 1774969.4 71
116.062 51753.2 2
117.0573 1217906.4 48
117.0698 1386670.6 55
118.065 188283.6 7
119.049 37696.1 1
119.0604 28928.3 1
119.0729 544102.8 21
128.062 958942.4 38
129.0698 143002.5 5
130.0651 1721632.1 69
131.0734 146714.5 5
131.0855 1459173.1 58
132.0807 9935597 399
141.0696 61608.6 2
143.0855 389606.8 15
144.0806 35834.1 1
145.0646 47201.2 1
145.0887 59329.7 2
155.0606 57187.8 2
158.0964 211870.3 8
159.1037 62662.4 2
160.1119 24853386 999
175.0364 2049964.9 82
177.0521 304991.4 12
193.0467 66168.6 2
203.0423 288144.2 11
205.047 895188.1 35
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