ACCESSION: MSBNK-LCSB-LU073504
RECORD_TITLE: Ro 23-7637; 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 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 10158
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10157
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.459 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 52443336
MS$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$SPLASH: splash10-067l-9710000000-7f72b716bf14f9463ffd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.38
53.0386 C4H5+ 1 53.0386 -0.36
55.0542 C4H7+ 1 55.0542 -0.25
56.0495 C3H6N+ 1 56.0495 -0.24
57.0699 C4H9+ 1 57.0699 -0.4
58.0651 C3H8N+ 1 58.0651 -0.77
65.0385 C5H5+ 1 65.0386 -0.96
67.0415 C4H5N+ 1 67.0417 -1.91
67.0542 C5H7+ 1 67.0542 -0.93
68.0494 C4H6N+ 1 68.0495 -1.48
69.0573 C4H7N+ 1 69.0573 -0.62
69.0699 C5H9+ 1 69.0699 0
70.065 C4H8N+ 1 70.0651 -1.29
71.0855 C5H11+ 1 71.0855 -0.26
79.0541 C6H7+ 1 79.0542 -1.65
80.0495 C5H6N+ 1 80.0495 -0.12
81.0699 C6H9+ 1 81.0699 0.49
82.0651 C5H8N+ 1 82.0651 -0.36
84.0808 C5H10N+ 1 84.0808 -0.27
85.101 C6H13+ 1 85.1012 -1.61
91.0542 C7H7+ 1 91.0542 0.1
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 -0.4
94.0651 C6H8N+ 1 94.0651 -0.46
95.0729 C6H9N+ 1 95.073 -0.84
95.0855 C7H11+ 1 95.0855 -0.55
96.0444 C5H6NO+ 1 96.0444 -0.24
96.0807 C6H10N+ 1 96.0808 -0.88
97.0886 C6H11N+ 1 97.0886 -0.3
103.0542 C8H7+ 1 103.0542 -0.23
105.0698 C8H9+ 1 105.0699 -0.3
106.0651 C7H8N+ 1 106.0651 -0.52
107.0729 C7H9N+ 1 107.073 -0.69
108.0809 C7H10N+ 1 108.0808 1.33
110.06 C6H8NO+ 1 110.06 -0.21
115.0541 C9H7+ 1 115.0542 -1.08
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.28
119.0729 C8H9N+ 1 119.073 -0.43
119.0855 C9H11+ 1 119.0855 0.19
120.0807 C8H10N+ 1 120.0808 -0.39
121.0884 C8H11N+ 1 121.0886 -1.81
128.062 C10H8+ 1 128.0621 -0.41
129.0697 C10H9+ 1 129.0699 -1.09
130.0651 C9H8N+ 1 130.0651 -0.57
131.0855 C10H11+ 1 131.0855 -0.57
132.0807 C9H10N+ 1 132.0808 -0.52
133.0885 C9H11N+ 1 133.0886 -0.61
134.0963 C9H12N+ 1 134.0964 -0.58
141.0698 C11H9+ 1 141.0699 -0.89
143.0855 C11H11+ 1 143.0855 -0.3
144.0812 C10H10N+ 1 144.0808 2.81
145.088 C10H11N+ 1 145.0886 -4.24
145.1015 C11H13+ 1 145.1012 1.95
146.0966 C10H12N+ 1 146.0964 1.34
147.1039 C10H13N+ 1 147.1043 -2.38
148.112 C10H14N+ 1 148.1121 -0.49
152.062 C12H8+ 1 152.0621 -0.63
153.0696 C12H9+ 1 153.0699 -2
154.0776 C12H10+ 1 154.0777 -0.98
155.0855 C12H11+ 1 155.0855 -0.36
157.1012 C12H13+ 1 157.1012 0.27
158.0966 C11H12N+ 1 158.0964 1.08
160.112 C11H14N+ 1 160.1121 -0.7
162.1276 C11H16N+ 1 162.1277 -0.66
165.0698 C13H9+ 1 165.0699 -0.25
166.0777 C13H10+ 1 166.0777 -0.05
167.0854 C13H11+ 1 167.0855 -0.48
169.0646 C12H9O+ 1 169.0648 -1.29
169.1009 C13H13+ 1 169.1012 -1.52
172.112 C12H14N+ 1 172.1121 -0.28
176.1431 C12H18N+ 1 176.1434 -1.51
178.0776 C14H10+ 1 178.0777 -0.8
179.0851 C14H11+ 1 179.0855 -2.4
181.1011 C14H13+ 1 181.1012 -0.15
186.1275 C13H16N+ 1 186.1277 -1.35
190.159 C13H20N+ 1 190.159 -0.36
191.0854 C15H11+ 1 191.0855 -0.52
193.1007 C15H13+ 1 193.1012 -2.36
200.1432 C14H18N+ 1 200.1434 -0.8
203.0856 C16H11+ 1 203.0855 0.31
204.0933 C16H12+ 1 204.0934 -0.34
205.1011 C16H13+ 1 205.1012 -0.38
207.1168 C16H15+ 1 207.1168 -0.03
218.1538 C14H20NO+ 1 218.1539 -0.66
219.1165 C17H15+ 1 219.1168 -1.6
220.1687 C14H22NO+ 1 220.1696 -3.93
264.1745 C19H22N+ 1 264.1747 -0.72
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
53.0022 31280.6 3
53.0386 30527.6 3
55.0542 700120 80
56.0495 5574009.5 639
57.0699 193957.2 22
58.0651 106858.6 12
65.0385 371740.3 42
67.0415 36545.6 4
67.0542 197415.3 22
68.0494 74589.8 8
69.0573 266403.3 30
69.0699 79181.6 9
70.065 32192.8 3
71.0855 25650.8 2
79.0541 50783.8 5
80.0495 100626.5 11
81.0699 34936.4 4
82.0651 2020524.6 231
84.0808 5148060.5 590
85.101 11493.8 1
91.0542 1334101.8 153
92.0494 6774592.5 777
93.0573 1087002.4 124
94.0651 486397.4 55
95.0729 20956.5 2
95.0855 19151.1 2
96.0444 31618.6 3
96.0807 100602.7 11
97.0886 20612.6 2
103.0542 47464.4 5
105.0698 147127.1 16
106.0651 2400520.5 275
107.0729 172876.6 19
108.0809 9448.9 1
110.06 158401.7 18
115.0541 83217.4 9
117.0698 402094.5 46
118.0651 195191.3 22
119.0729 246849 28
119.0855 13475.9 1
120.0807 658510.3 75
121.0884 13037.3 1
128.062 67250.7 7
129.0697 165490.4 18
130.0651 20064 2
131.0855 203417.7 23
132.0807 294660.9 33
133.0885 267530.3 30
134.0963 630701.6 72
141.0698 67680.4 7
143.0855 294220.2 33
144.0812 10580.9 1
145.088 9548 1
145.1015 13570.8 1
146.0966 37693.2 4
147.1039 14503.8 1
148.112 371775.7 42
152.062 217996.4 25
153.0696 12125.5 1
154.0776 16507.1 1
155.0855 30007.6 3
157.1012 21916.5 2
158.0966 21767.6 2
160.112 88402.8 10
162.1276 61522.6 7
165.0698 393427 45
166.0777 177430.8 20
167.0854 8702310 999
169.0646 12053.3 1
169.1009 54814.6 6
172.112 40607.7 4
176.1431 20061.6 2
178.0776 24087.2 2
179.0851 40033.6 4
181.1011 156669.5 17
186.1275 18827.4 2
190.159 3060591.5 351
191.0854 55244.7 6
193.1007 57504.3 6
200.1432 12816.5 1
203.0856 10042.4 1
204.0933 23118.7 2
205.1011 76148.5 8
207.1168 15302.9 1
218.1538 3068491.5 352
219.1165 20522.7 2
220.1687 14456.5 1
264.1745 1561486.8 179
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