ACCESSION: MSBNK-LCSB-LU110306
RECORD_TITLE: SR125047; 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 1103
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8295
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8292
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SR125047
CH$NAME: 1-[(2Z)-3-(2-Chloro-3'-methoxybiphenyl-4-yl)prop-2-en-1-yl]azepane
CH$NAME: 1-[(Z)-3-[3-chloro-4-(3-methoxyphenyl)phenyl]prop-2-enyl]azepane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H26ClNO
CH$EXACT_MASS: 355.1703
CH$SMILES: COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1
CH$IUPAC: InChI=1S/C22H26ClNO/c1-25-20-10-6-9-19(17-20)21-12-11-18(16-22(21)23)8-7-15-24-13-4-2-3-5-14-24/h6-12,16-17H,2-5,13-15H2,1H3/b8-7-
CH$LINK: PUBCHEM
CID:9798769
CH$LINK: INCHIKEY
ZDPINFKDQWCRTF-FPLPWBNLSA-N
CH$LINK: CHEMSPIDER
7974535
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 356.1776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26963671.5
MS$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$SPLASH: splash10-004i-0920000000-0f17f68e1341c6da651a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 2 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.59
56.0495 C3H6N+ 1 56.0495 -0.1
79.0542 C6H7+ 1 79.0542 -0.92
91.0542 C7H7+ 1 91.0542 -0.66
95.0492 C6H7O+ 2 95.0491 0.75
98.0964 C6H12N+ 1 98.0964 0.21
100.1121 C6H14N+ 1 100.1121 0.66
102.0466 C8H6+ 1 102.0464 1.56
103.0541 C8H7+ 1 103.0542 -1.37
104.0622 C8H8+ 1 104.0621 1.02
107.0491 C7H7O+ 2 107.0491 -0.37
115.0542 C9H7+ 1 115.0542 -0.2
116.0619 C9H8+ 1 116.0621 -1.35
125.015 C7H6Cl+ 1 125.0153 -1.87
128.0618 C10H8+ 1 128.0621 -1.93
129.0698 C10H9+ 1 129.0699 -0.6
131.049 C9H7O+ 2 131.0491 -0.83
139.0542 C11H7+ 1 139.0542 -0.26
149.0152 C9H6Cl+ 1 149.0153 -0.31
151.0542 C12H7+ 1 151.0542 -0.2
152.062 C12H8+ 1 152.0621 -0.08
153.0698 C12H9+ 1 153.0699 -0.35
154.0775 C12H10+ 1 154.0777 -1.02
163.0541 C13H7+ 1 163.0542 -0.61
164.0621 C13H8+ 1 164.0621 0.06
165.0699 C13H9+ 1 165.0699 0.17
166.0777 C13H10+ 1 166.0777 0
167.0858 C13H11+ 1 167.0855 1.85
168.0569 C12H8O+ 2 168.057 -0.18
176.0621 C14H8+ 1 176.0621 0.16
177.0701 C14H9+ 1 177.0699 1.13
178.0777 C14H10+ 1 178.0777 0.2
179.0854 C14H11+ 1 179.0855 -0.72
180.0567 C13H8O+ 2 180.057 -1.33
181.0645 C13H9O+ 2 181.0648 -1.64
186.0231 C12H7Cl+ 1 186.0231 -0.12
189.0698 C15H9+ 1 189.0699 -0.25
190.0777 C15H10+ 1 190.0777 -0.23
191.0855 C15H11+ 1 191.0855 -0.36
192.0569 C14H8O+ 2 192.057 -0.53
192.0934 C15H12+ 1 192.0934 0.06
193.0648 C14H9O+ 2 193.0648 -0.03
193.1012 C15H13+ 1 193.1012 -0.07
194.0726 C14H10O+ 2 194.0726 -0.08
194.1088 C15H14+ 1 194.109 -0.83
195.0804 C14H11O+ 2 195.0804 0.02
199.0309 C13H8Cl+ 1 199.0309 0.03
201.0464 C13H10Cl+ 1 201.0466 -0.83
202.0777 C16H10+ 1 202.0777 -0.15
203.0855 C16H11+ 1 203.0855 -0.12
204.0934 C16H12+ 1 204.0934 0.05
205.0648 C15H9O+ 2 205.0648 0.27
206.0726 C15H10O+ 2 206.0726 -0.15
207.0804 C15H11O+ 2 207.0804 -0.27
209.0963 C15H13O+ 2 209.0961 1.1
212.0385 C14H9Cl+ 1 212.0387 -0.87
213.0469 C14H10Cl+ 1 213.0466 1.45
214.0179 C13H7ClO+ 1 214.018 -0.27
214.0538 C14H11Cl+ 1 214.0544 -2.74
215.0256 C13H8ClO+ 1 215.0258 -1.17
217.0759 C14H14Cl+ 1 217.0779 -8.8
219.0805 C16H11O+ 2 219.0804 0.39
220.0883 C16H12O+ 2 220.0883 0
221.096 C16H13O+ 2 221.0961 -0.53
222.1038 C16H14O+ 2 222.1039 -0.7
225.0461 C15H10Cl+ 1 225.0466 -2.2
227.0258 C14H8ClO+ 1 227.0258 -0.07
229.0412 C14H10ClO+ 1 229.0415 -1.15
241.0416 C15H10ClO+ 1 241.0415 0.7
242.0492 C15H11ClO+ 1 242.0493 -0.41
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
55.0178 68665.6 8
55.0542 29770.6 3
56.0495 21226 2
79.0542 19740.8 2
91.0542 28684.2 3
95.0492 14683.4 1
98.0964 52160.5 6
100.1121 9767.7 1
102.0466 15122.6 1
103.0541 13625.1 1
104.0622 9061.2 1
107.0491 47766.8 6
115.0542 88524.6 11
116.0619 10659.8 1
125.015 11017.1 1
128.0618 35250.7 4
129.0698 17773.8 2
131.049 19392 2
139.0542 18640.8 2
149.0152 48982.3 6
151.0542 8574.8 1
152.062 421116.3 55
153.0698 131318.6 17
154.0775 16533.2 2
163.0541 46532.9 6
164.0621 67422.6 8
165.0699 999696.1 130
166.0777 177122.1 23
167.0858 30520.5 3
168.0569 75021.5 9
176.0621 122560.5 16
177.0701 431987.9 56
178.0777 7211804.5 943
179.0854 7632629.5 999
180.0567 26993 3
181.0645 120904 15
186.0231 822679 107
189.0698 1312276 171
190.0777 549934 71
191.0855 1312451.4 171
192.0569 65588.7 8
192.0934 101423 13
193.0648 38865.9 5
193.1012 183564.5 24
194.0726 156235.7 20
194.1088 18471.8 2
195.0804 106760.8 13
199.0309 1461128.1 191
201.0464 49882.3 6
202.0777 147695.1 19
203.0855 117617.8 15
204.0934 12408 1
205.0648 518879.3 67
206.0726 385472.5 50
207.0804 3076450.2 402
209.0963 7737.5 1
212.0385 67051.2 8
213.0469 26154.2 3
214.0179 138009.5 18
214.0538 15810.9 2
215.0256 35796.9 4
217.0759 10208 1
219.0805 58545.9 7
220.0883 8279.9 1
221.096 904983.9 118
222.1038 145949.2 19
225.0461 28601.6 3
227.0258 80971.6 10
229.0412 52372.1 6
241.0416 62626.5 8
242.0492 22631.4 2
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