ACCESSION: MSBNK-LCSB-LU044306
RECORD_TITLE: CP-122721; LC-ESI-QFT; MS2; CE: 90; 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 8208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8206
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 55965624.65625
MS$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$SPLASH: splash10-00lu-4900000000-378a67b6198537ff44ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.56
51.0229 C4H3+ 1 51.0229 -0.11
53.0022 C3HO+ 1 53.0022 -0.75
53.0386 C4H5+ 1 53.0386 -0.04
54.0338 C3H4N+ 1 54.0338 0.01
55.0542 C4H7+ 1 55.0542 0.04
56.0494 C3H6N+ 1 56.0495 -0.85
57.0135 C3H2F+ 1 57.0135 -0.03
58.0652 C3H8N+ 1 58.0651 0.54
59.0291 C3H4F+ 1 59.0292 -1.01
63.0227 C5H3+ 1 63.0229 -3.49
65.0385 C5H5+ 1 65.0386 -0.77
67.0416 C4H5N+ 1 67.0417 -0.83
68.0494 C4H6N+ 1 68.0495 -0.87
68.9946 CF3+ 1 68.9947 -0.77
69.0573 C4H7N+ 1 69.0573 -0.35
70.0651 C4H8N+ 1 70.0651 -0.49
77.0384 C6H5+ 1 77.0386 -2.47
78.0463 C6H6+ 1 78.0464 -1
79.0542 C6H7+ 1 79.0542 -0.66
80.0494 C5H6N+ 2 80.0495 -0.54
81.0572 C5H7N+ 1 81.0573 -1.16
82.0651 C5H8N+ 2 82.0651 -0.33
83.0291 C5H4F+ 2 83.0292 -0.51
83.0729 C5H9N+ 2 83.073 -1.1
89.0385 C7H5+ 2 89.0386 -0.99
90.0464 C7H6+ 2 90.0464 -0.2
91.0542 C7H7+ 2 91.0542 -0.34
92.0619 C7H8+ 2 92.0621 -1.48
95.0491 C6H7O+ 2 95.0491 -0.14
102.0463 C8H6+ 2 102.0464 -0.75
103.0542 C8H7+ 2 103.0542 -0.26
104.0494 C7H6N+ 2 104.0495 -0.41
105.0699 C8H9+ 2 105.0699 -0.03
106.0412 C7H6O+ 2 106.0413 -1.42
106.0651 C7H8N+ 2 106.0651 -0.04
109.0448 C7H6F+ 2 109.0448 -0.03
111.0603 C7H8F+ 2 111.0605 -1.47
115.0542 C9H7+ 2 115.0542 -0.16
116.0494 C8H6N+ 2 116.0495 -0.23
116.062 C9H8+ 2 116.0621 -0.06
117.0573 C8H7N+ 2 117.0573 -0.39
117.0697 C9H9+ 2 117.0699 -1.65
118.065 C8H8N+ 2 118.0651 -1.06
119.0729 C8H9N+ 2 119.073 -0.31
127.0353 C7H5F2+ 2 127.0354 -0.46
127.0541 C10H7+ 2 127.0542 -0.93
128.062 C10H8+ 2 128.0621 -0.3
129.0698 C10H9+ 2 129.0699 -0.51
130.0651 C9H8N+ 2 130.0651 0
131.073 C9H9N+ 2 131.073 0.26
131.0855 C10H11+ 2 131.0855 -0.58
132.0807 C9H10N+ 2 132.0808 -0.41
133.0643 C9H9O+ 2 133.0648 -3.55
141.0697 C11H9+ 2 141.0699 -1.21
142.0778 C11H10+ 2 142.0777 0.75
143.0728 C10H9N+ 2 143.073 -1.03
143.0854 C11H11+ 2 143.0855 -0.94
144.0807 C10H10N+ 2 144.0808 -0.79
145.0648 C10H9O+ 2 145.0648 -0.1
145.0885 C10H11N+ 2 145.0886 -0.88
155.0602 C10H7N2+ 2 155.0604 -1.13
158.0963 C11H12N+ 2 158.0964 -0.68
159.104 C11H13N+ 2 159.1043 -1.62
160.112 C11H14N+ 3 160.1121 -0.44
175.0364 C8H6F3O+ 2 175.0365 -0.45
177.0525 C8H8F3O+ 2 177.0522 2
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.0151 13137.6 1
51.0229 18536.9 1
53.0022 12080.6 1
53.0386 116509.5 11
54.0338 179035.3 17
55.0542 672668.4 67
56.0494 182128.4 18
57.0135 51263 5
58.0652 44444.1 4
59.0291 50067.3 5
63.0227 63399.3 6
65.0385 582410.6 58
67.0416 366671 36
68.0494 401340.9 40
68.9946 1032703.2 103
69.0573 171002.3 17
70.0651 34766.6 3
77.0384 60997.3 6
78.0463 86775.2 8
79.0542 179268.8 17
80.0494 203811.4 20
81.0572 18127.6 1
82.0651 1307482.4 130
83.0291 1601526.1 160
83.0729 87131.8 8
89.0385 242708.8 24
90.0464 78402.4 7
91.0542 9987930 999
92.0619 24058.4 2
95.0491 234155.4 23
102.0463 46662.9 4
103.0542 3165862.8 316
104.0494 590093.5 59
105.0699 1221519.4 122
106.0412 36205.3 3
106.0651 43825.8 4
109.0448 3251166.2 325
111.0603 18850.4 1
115.0542 4935769 493
116.0494 24475.7 2
116.062 220414 22
117.0573 5251289 525
117.0697 1000802.2 100
118.065 543642.1 54
119.0729 699859.9 70
127.0353 92563.7 9
127.0541 43720.1 4
128.062 1519252.4 151
129.0698 227370.2 22
130.0651 4371589 437
131.073 484397.7 48
131.0855 558393.4 55
132.0807 4823155 482
133.0643 15490.3 1
141.0697 86926.7 8
142.0778 21345.6 2
143.0728 70735.5 7
143.0854 72352.2 7
144.0807 121757 12
145.0648 103292.6 10
145.0885 42844.7 4
155.0602 120403.6 12
158.0963 128934.3 12
159.104 52108 5
160.112 1746517.2 174
175.0364 494509.2 49
177.0525 11515.7 1
//
