ACCESSION: MSBNK-LCSB-LU073506
RECORD_TITLE: Ro 23-7637; 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 735
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 10097
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10095
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ro 23-7637
CH$NAME: 1-[4-(2,2-diphenylethenyl)piperidin-1-yl]-9-pyridin-3-ylnonan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H40N2O
CH$EXACT_MASS: 480.3141
CH$SMILES: O=C(CCCCCCCCC1=CN=CC=C1)N1CCC(CC1)C=C(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C33H40N2O/c36-33(20-12-4-2-1-3-7-14-29-15-13-23-34-27-29)35-24-21-28(22-25-35)26-32(30-16-8-5-9-17-30)31-18-10-6-11-19-31/h5-6,8-11,13,15-19,23,26-28H,1-4,7,12,14,20-22,24-25H2
CH$LINK: CAS
107071-66-9
CH$LINK: PUBCHEM
CID:129491
CH$LINK: INCHIKEY
NHKWRRHZTGQJMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
114671
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.459 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 481.3213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52426832
MS$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$SPLASH: splash10-05mo-9600000000-543fbc302ace3b3dc60a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.66
53.0386 C4H5+ 1 53.0386 0
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.1
57.0698 C4H9+ 1 57.0699 -0.53
58.0651 C3H8N+ 1 58.0651 -0.64
65.0385 C5H5+ 1 65.0386 -0.49
66.0464 C5H6+ 1 66.0464 -0.43
67.0416 C4H5N+ 1 67.0417 -0.43
67.0542 C5H7+ 1 67.0542 -0.93
68.0494 C4H6N+ 1 68.0495 -0.81
69.0572 C4H7N+ 1 69.0573 -0.95
69.0698 C5H9+ 1 69.0699 -1.21
70.065 C4H8N+ 1 70.0651 -1.4
77.0384 C6H5+ 1 77.0386 -2.71
78.0337 C5H4N+ 1 78.0338 -1.21
79.0416 C5H5N+ 1 79.0417 -1.04
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.5
81.0575 C5H7N+ 1 81.0573 2.03
81.0699 C6H9+ 1 81.0699 -0.08
82.0651 C5H8N+ 1 82.0651 -0.18
84.0808 C5H10N+ 1 84.0808 0
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 -0.18
93.0573 C6H7N+ 1 93.0573 0.01
94.0651 C6H8N+ 1 94.0651 -0.13
95.0491 C6H7O+ 1 95.0491 -0.3
95.073 C6H9N+ 1 95.073 0.04
96.0444 C5H6NO+ 1 96.0444 -0.24
96.0807 C6H10N+ 1 96.0808 -0.41
97.0888 C6H11N+ 1 97.0886 2.45
103.0543 C8H7+ 1 103.0542 0.36
105.0447 C6H5N2+ 1 105.0447 -0.1
105.0699 C8H9+ 1 105.0699 0.57
106.0651 C7H8N+ 1 106.0651 -0.16
107.0729 C7H9N+ 1 107.073 -0.26
110.06 C6H8NO+ 1 110.06 0
115.0542 C9H7+ 1 115.0542 -0.21
116.0621 C9H8+ 1 116.0621 0.09
117.0572 C8H7N+ 1 117.0573 -0.7
117.0699 C9H9+ 1 117.0699 -0.07
118.0651 C8H8N+ 1 118.0651 -0.4
119.073 C8H9N+ 1 119.073 0.27
120.0808 C8H10N+ 1 120.0808 -0.2
121.0886 C8H11N+ 1 121.0886 -0.36
124.0756 C7H10NO+ 1 124.0757 -0.67
128.062 C10H8+ 1 128.0621 -0.77
129.0699 C10H9+ 1 129.0699 -0.03
130.0651 C9H8N+ 1 130.0651 0.01
131.0855 C10H11+ 1 131.0855 -0.34
132.0808 C9H10N+ 1 132.0808 0.17
133.0886 C9H11N+ 1 133.0886 -0.15
134.0964 C9H12N+ 1 134.0964 -0.47
141.0698 C11H9+ 1 141.0699 -0.56
142.0776 C11H10+ 1 142.0777 -0.75
143.0855 C11H11+ 1 143.0855 -0.09
146.0965 C10H12N+ 1 146.0964 0.4
148.1119 C10H14N+ 1 148.1121 -1.01
151.054 C12H7+ 1 151.0542 -1.26
152.062 C12H8+ 1 152.0621 -0.13
153.0696 C12H9+ 1 153.0699 -1.5
154.0779 C12H10+ 1 154.0777 1
155.0603 C10H7N2+ 1 155.0604 -0.72
158.0964 C11H12N+ 1 158.0964 0.11
160.1123 C11H14N+ 1 160.1121 1.11
162.1277 C11H16N+ 1 162.1277 -0.28
165.0699 C13H9+ 1 165.0699 0.12
166.0777 C13H10+ 1 166.0777 -0.05
167.0855 C13H11+ 1 167.0855 -0.12
169.0648 C12H9O+ 1 169.0648 -0.12
172.1118 C12H14N+ 1 172.1121 -1.43
178.0777 C14H10+ 1 178.0777 -0.03
179.0603 C12H7N2+ 1 179.0604 -0.66
179.0854 C14H11+ 1 179.0855 -0.44
190.1587 C13H20N+ 1 190.159 -1.96
191.0855 C15H11+ 1 191.0855 -0.12
192.0936 C15H12+ 1 192.0934 1.25
202.0777 C16H10+ 1 202.0777 -0.24
203.0852 C16H11+ 1 203.0855 -1.64
204.0929 C16H12+ 1 204.0934 -1.98
205.1017 C16H13+ 1 205.1012 2.59
218.1539 C14H20NO+ 1 218.1539 -0.1
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
53.0022 78778.3 12
53.0386 104494.3 16
55.0542 1505777.8 231
56.0495 4065104.2 624
57.0698 86371.5 13
58.0651 45230.8 6
65.0385 2428233.5 372
66.0464 73790.9 11
67.0416 179234.6 27
67.0542 262025.4 40
68.0494 181604.1 27
69.0572 286640.8 44
69.0698 21278.4 3
70.065 15957.2 2
77.0384 13866.5 2
78.0337 55090.9 8
79.0416 88380.4 13
79.0542 193877.4 29
80.0494 213700.4 32
81.0575 16047.8 2
81.0699 12680.6 1
82.0651 1190991.2 182
84.0808 891606.8 136
91.0543 1478968.9 227
92.0495 6505675 999
93.0573 3339209.8 512
94.0651 362948.1 55
95.0491 86064.7 13
95.073 15599 2
96.0444 298313.4 45
96.0807 52948.5 8
97.0888 10071.6 1
103.0543 147737.9 22
105.0447 26999.5 4
105.0699 98152.9 15
106.0651 3829843.5 588
107.0729 268643.3 41
110.06 567209 87
115.0542 284733.8 43
116.0621 17177.1 2
117.0572 60543.4 9
117.0699 184056.4 28
118.0651 477874.3 73
119.073 106685.2 16
120.0808 589820.6 90
121.0886 10034.9 1
124.0756 19203.6 2
128.062 304829.3 46
129.0699 133932.7 20
130.0651 43530.6 6
131.0855 53864 8
132.0808 334110.2 51
133.0886 65079.4 9
134.0964 386590.1 59
141.0698 175443.6 26
142.0776 19548.6 3
143.0855 34992.6 5
146.0965 36080.2 5
148.1119 66694.4 10
151.054 13066.8 2
152.062 2203580.5 338
153.0696 22822.5 3
154.0779 19249.8 2
155.0603 22498.8 3
158.0964 14430.7 2
160.1123 15488.7 2
162.1277 22603.8 3
165.0699 2101312.5 322
166.0777 721577.7 110
167.0855 2444867.2 375
169.0648 113982.6 17
172.1118 18161.6 2
178.0777 83851.4 12
179.0603 28489.6 4
179.0854 27707.2 4
190.1587 57569.7 8
191.0855 50984.4 7
192.0936 8693.1 1
202.0777 28172.5 4
203.0852 50353.1 7
204.0929 49142 7
205.1017 15182.5 2
218.1539 15942.8 2
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