ACCESSION: MSBNK-LCSB-LU073505
RECORD_TITLE: Ro 23-7637; 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 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 10150
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10149
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.459 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 52180723
MS$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$SPLASH: splash10-05mo-9600000000-825c6d7a0a5172afdd01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.15
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.3
57.0699 C4H9+ 1 57.0699 -0.26
58.0651 C3H8N+ 1 58.0651 0.28
65.0386 C5H5+ 1 65.0386 -0.26
66.0464 C5H6+ 1 66.0464 -0.2
67.0416 C4H5N+ 1 67.0417 -0.78
67.0542 C5H7+ 1 67.0542 -0.13
68.0495 C4H6N+ 1 68.0495 -0.25
69.0573 C4H7N+ 1 69.0573 -0.4
69.0698 C5H9+ 1 69.0699 -1.43
70.0651 C4H8N+ 1 70.0651 -0.42
77.0387 C6H5+ 1 77.0386 1.55
78.0338 C5H4N+ 1 78.0338 -0.33
79.0417 C5H5N+ 1 79.0417 0.21
79.0542 C6H7+ 1 79.0542 -0.01
80.0494 C5H6N+ 1 80.0495 -0.59
81.0573 C5H7N+ 1 81.0573 0.52
81.0699 C6H9+ 1 81.0699 0.02
82.0651 C5H8N+ 1 82.0651 0.01
84.0808 C5H10N+ 1 84.0808 0.19
91.0543 C7H7+ 1 91.0542 0.44
92.0495 C6H6N+ 1 92.0495 -0.02
93.0573 C6H7N+ 1 93.0573 0.17
94.0651 C6H8N+ 1 94.0651 0.03
95.0492 C6H7O+ 1 95.0491 0.34
95.0729 C6H9N+ 1 95.073 -0.6
95.0855 C7H11+ 1 95.0855 -0.55
96.0443 C5H6NO+ 1 96.0444 -0.56
96.0807 C6H10N+ 1 96.0808 -0.64
97.0887 C6H11N+ 1 97.0886 1.03
103.0543 C8H7+ 1 103.0542 0.29
105.0448 C6H5N2+ 1 105.0447 0.92
105.07 C8H9+ 1 105.0699 0.79
106.0651 C7H8N+ 1 106.0651 0.06
107.0729 C7H9N+ 1 107.073 -0.05
110.06 C6H8NO+ 1 110.06 0
115.0541 C9H7+ 1 115.0542 -0.68
116.0622 C9H8+ 1 116.0621 1.4
117.0573 C8H7N+ 1 117.0573 0.01
117.0699 C9H9+ 1 117.0699 0.19
118.0651 C8H8N+ 1 118.0651 -0.34
119.073 C8H9N+ 1 119.073 0.34
120.0808 C8H10N+ 1 120.0808 0.12
121.0887 C8H11N+ 1 121.0886 1.16
124.0758 C7H10NO+ 1 124.0757 0.93
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.38
130.0652 C9H8N+ 1 130.0651 0.25
131.0856 C10H11+ 1 131.0855 0.25
132.0808 C9H10N+ 1 132.0808 -0.06
133.0886 C9H11N+ 1 133.0886 -0.04
134.0964 C9H12N+ 1 134.0964 -0.13
141.0698 C11H9+ 1 141.0699 -0.45
142.0776 C11H10+ 1 142.0777 -0.43
143.0856 C11H11+ 1 143.0855 0.44
146.0965 C10H12N+ 1 146.0964 0.19
147.1043 C10H13N+ 1 147.1043 0.42
148.112 C10H14N+ 1 148.1121 -0.39
151.0541 C12H7+ 1 151.0542 -0.56
152.0621 C12H8+ 1 152.0621 0.07
153.07 C12H9+ 1 153.0699 0.49
154.0777 C12H10+ 1 154.0777 0.31
155.0601 C10H7N2+ 1 155.0604 -2
155.0858 C12H11+ 1 155.0855 1.9
157.101 C12H13+ 1 157.1012 -1.09
158.0967 C11H12N+ 1 158.0964 2.04
160.1121 C11H14N+ 1 160.1121 0.06
162.1279 C11H16N+ 1 162.1277 0.85
165.07 C13H9+ 1 165.0699 0.58
166.0778 C13H10+ 1 166.0777 0.6
167.0855 C13H11+ 1 167.0855 -0.03
169.0648 C12H9O+ 1 169.0648 -0.12
169.1013 C13H13+ 1 169.1012 0.64
172.1119 C12H14N+ 1 172.1121 -1.08
178.0776 C14H10+ 1 178.0777 -0.46
179.0604 C12H7N2+ 1 179.0604 0.36
179.0854 C14H11+ 1 179.0855 -0.7
181.1011 C14H13+ 1 181.1012 -0.23
190.159 C13H20N+ 1 190.159 0.05
191.0854 C15H11+ 1 191.0855 -0.6
192.0931 C15H12+ 1 192.0934 -1.37
193.1002 C15H13+ 1 193.1012 -5.21
202.0775 C16H10+ 1 202.0777 -1
203.0856 C16H11+ 1 203.0855 0.24
204.0934 C16H12+ 1 204.0934 0.11
205.1015 C16H13+ 1 205.1012 1.55
218.1539 C14H20NO+ 1 218.1539 -0.24
264.1748 C19H22N+ 1 264.1747 0.32
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
53.0022 59411 7
53.0386 57880.3 7
55.0543 1160102.6 150
56.0495 5018100 649
57.0699 136169.3 17
58.0651 64237.4 8
65.0386 1149836.1 148
66.0464 18696.8 2
67.0416 79892.6 10
67.0542 282999.8 36
68.0495 128559.6 16
69.0573 293481.8 38
69.0698 60323.2 7
70.0651 22606 2
77.0387 8158.9 1
78.0338 18013.3 2
79.0417 34350.7 4
79.0542 120452.1 15
80.0494 165445.4 21
81.0573 8767.4 1
81.0699 21024.2 2
82.0651 1583789.2 205
84.0808 2228036.2 288
91.0543 1361313.4 176
92.0495 7714123 999
93.0573 2355677.2 305
94.0651 475823.7 61
95.0492 30185.4 3
95.0729 15914.9 2
95.0855 12838 1
96.0443 136150.8 17
96.0807 78593.9 10
97.0887 18817.5 2
103.0543 93513.2 12
105.0448 13542.2 1
105.07 135013.9 17
106.0651 3208257.8 415
107.0729 279057.9 36
110.06 370596.9 47
115.0541 145796.8 18
116.0622 12593.6 1
117.0573 29845.3 3
117.0699 266300.6 34
118.0651 352950.9 45
119.073 208537.5 27
120.0808 672753.9 87
121.0887 15257.4 1
124.0758 10588.3 1
128.062 156931.6 20
129.0698 143432.4 18
130.0652 30832.2 3
131.0856 130475.3 16
132.0808 328141.3 42
133.0886 155594.6 20
134.0964 521878.8 67
141.0698 119421.4 15
142.0776 9630.6 1
143.0856 114845 14
146.0965 33101.1 4
147.1043 12788.9 1
148.112 190811.5 24
151.0541 8523 1
152.0621 1093649.6 141
153.07 17053.1 2
154.0777 30192.4 3
155.0601 15187.3 1
155.0858 17512.6 2
157.101 8490.7 1
158.0967 18788.1 2
160.1121 27384.3 3
162.1279 47453.3 6
165.07 1123030.8 145
166.0778 512856.7 66
167.0855 5325009.5 689
169.0648 49365.4 6
169.1013 10794.7 1
172.1119 21717.4 2
178.0776 54414.6 7
179.0604 14224.5 1
179.0854 35786.3 4
181.1011 37730.7 4
190.159 633514.8 82
191.0854 75506.7 9
192.0931 10270.8 1
193.1002 8662.9 1
202.0775 8384.3 1
203.0856 30526.4 3
204.0934 44811.1 5
205.1015 32853.2 4
218.1539 262658.8 34
264.1748 48261.4 6
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