ACCESSION: MSBNK-LCSB-LU044305
RECORD_TITLE: CP-122721; LC-ESI-QFT; MS2; CE: 75; 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 8220
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8218
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 52495152
MS$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$SPLASH: splash10-02al-2900000000-420f2a029af4607260d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.95
51.0229 C4H3+ 1 51.0229 -0.94
53.0022 C3HO+ 1 53.0022 0.04
53.0386 C4H5+ 1 53.0386 1.25
54.0338 C3H4N+ 1 54.0338 -0.55
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 -0.03
58.0651 C3H8N+ 1 58.0651 -0.65
59.0292 C3H4F+ 1 59.0292 0.67
63.0229 C5H3+ 1 63.0229 -0.04
65.0385 C5H5+ 1 65.0386 -0.77
67.0416 C4H5N+ 1 67.0417 -0.38
68.0495 C4H6N+ 1 68.0495 -0.31
68.9946 CF3+ 1 68.9947 -0.77
69.0572 C4H7N+ 1 69.0573 -1.13
70.0652 C4H8N+ 1 70.0651 0.49
77.0387 C6H5+ 2 77.0386 1
78.0464 C6H6+ 2 78.0464 -0.12
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -0.83
81.0572 C5H7N+ 2 81.0573 -0.78
82.0651 C5H8N+ 2 82.0651 -0.33
83.0291 C5H4F+ 2 83.0292 -0.33
83.073 C5H9N+ 2 83.073 0.19
89.0384 C7H5+ 2 89.0386 -1.51
90.0464 C7H6+ 2 90.0464 0.14
91.0542 C7H7+ 2 91.0542 0
92.0621 C7H8+ 2 92.0621 0.76
95.0491 C6H7O+ 2 95.0491 -0.94
102.0466 C8H6+ 2 102.0464 2.31
103.0542 C8H7+ 2 103.0542 -0.12
104.0495 C7H6N+ 2 104.0495 -0.12
105.0699 C8H9+ 2 105.0699 0.04
106.0414 C7H6O+ 2 106.0413 0.37
106.0651 C7H8N+ 2 106.0651 -0.69
109.0448 C7H6F+ 2 109.0448 0.18
111.0605 C7H8F+ 2 111.0605 0.11
115.0542 C9H7+ 2 115.0542 0.04
116.0492 C8H6N+ 2 116.0495 -2.27
116.0621 C9H8+ 2 116.0621 0.21
117.0573 C8H7N+ 2 117.0573 0.07
117.0698 C9H9+ 2 117.0699 -1.06
118.0651 C8H8N+ 2 118.0651 -0.61
119.073 C8H9N+ 2 119.073 0.07
127.0354 C7H5F2+ 2 127.0354 0.14
127.0542 C10H7+ 2 127.0542 0.03
128.062 C10H8+ 2 128.0621 -0.07
129.0698 C10H9+ 2 129.0699 -0.51
130.0652 C9H8N+ 2 130.0651 0.36
131.0731 C9H9N+ 2 131.073 1.19
131.0855 C10H11+ 2 131.0855 0.12
132.0807 C9H10N+ 2 132.0808 -0.3
133.0646 C9H9O+ 2 133.0648 -1.38
141.0699 C11H9+ 2 141.0699 -0.13
142.0777 C11H10+ 2 142.0777 0.11
143.0729 C10H9N+ 2 143.073 -0.6
143.0855 C11H11+ 2 143.0855 -0.09
144.0806 C10H10N+ 2 144.0808 -1.22
145.0647 C10H9O+ 2 145.0648 -0.52
145.0883 C10H11N+ 2 145.0886 -1.82
155.0604 C10H7N2+ 3 155.0604 0.45
158.0964 C11H12N+ 3 158.0964 -0.39
159.104 C11H13N+ 2 159.1043 -1.62
160.112 C11H14N+ 3 160.1121 -0.25
175.0365 C8H6F3O+ 2 175.0365 -0.01
177.0521 C8H8F3O+ 2 177.0522 -0.32
193.047 C8H8F3O2+ 3 193.0471 -0.66
203.0426 C8H6F3N2O+ 2 203.0427 -0.55
205.0471 C9H8F3O2+ 3 205.0471 0.27
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0152 13213.3 1
51.0229 14494 1
53.0022 14298.9 1
53.0386 49977.8 5
54.0338 115471.7 13
55.0542 498839.1 59
56.0495 241365.2 28
58.0651 74901.7 8
59.0292 24779.2 2
63.0229 23671.7 2
65.0385 256881.7 30
67.0416 236321.7 27
68.0495 383027.3 45
68.9946 376585.1 44
69.0572 183266.5 21
70.0652 19033.3 2
77.0387 34608.9 4
78.0464 14777.3 1
79.0542 76440.9 9
80.0494 203601.3 24
81.0572 9800.4 1
82.0651 2134928.5 252
83.0291 579521.7 68
83.073 39238.9 4
89.0384 80526.4 9
90.0464 20725.4 2
91.0542 7264470.5 859
92.0621 15785.3 1
95.0491 61004.3 7
102.0466 9000.6 1
103.0542 1655686.2 195
104.0495 330542.9 39
105.0699 788608.8 93
106.0414 41537.1 4
106.0651 40816.4 4
109.0448 3129139.5 370
111.0605 54110.9 6
115.0542 3604099.5 426
116.0492 16664.4 1
116.0621 145485 17
117.0573 3232296 382
117.0698 1425689.5 168
118.0651 285626.1 33
119.073 764584.7 90
127.0354 74060.6 8
127.0542 20016.9 2
128.062 1392693.6 164
129.0698 242186.7 28
130.0652 3296232.5 390
131.0731 321653.9 38
131.0855 1057159.9 125
132.0807 8438964 999
133.0646 14348.8 1
141.0699 84131.1 9
142.0777 24554.8 2
143.0729 36766.8 4
143.0855 208483 24
144.0806 77434.5 9
145.0647 69788.3 8
145.0883 58361.3 6
155.0604 97419.4 11
158.0964 167943.9 19
159.104 66430.5 7
160.112 7146878 846
175.0365 1394061.5 165
177.0521 79922.1 9
193.047 12090.7 1
203.0426 67010 7
205.0471 87316.5 10
//
