ACCESSION: MSBNK-LCSB-LU110305
RECORD_TITLE: SR125047; 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 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 8301
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8299
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.993 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 30841601
MS$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$SPLASH: splash10-056r-0960000000-7ec67a903326206167f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 2 55.0178 -0.43
55.0543 C4H7+ 1 55.0542 0.66
56.0494 C3H6N+ 1 56.0495 -1.19
79.0543 C6H7+ 1 79.0542 0.52
91.0543 C7H7+ 1 91.0542 0.68
98.0964 C6H12N+ 1 98.0964 -0.1
100.1122 C6H14N+ 1 100.1121 0.89
102.0463 C8H6+ 1 102.0464 -0.75
103.0542 C8H7+ 1 103.0542 -0.49
104.062 C8H8+ 1 104.0621 -0.52
107.0492 C7H7O+ 2 107.0491 0.2
115.054 C9H7+ 1 115.0542 -1.6
116.0621 C9H8+ 1 116.0621 0.29
125.0154 C7H6Cl+ 1 125.0153 0.82
128.062 C10H8+ 1 128.0621 -0.5
129.0696 C10H9+ 1 129.0699 -1.9
130.0413 C9H6O+ 2 130.0413 -0.51
131.0493 C9H7O+ 2 131.0491 1.03
145.0648 C10H9O+ 2 145.0648 -0.27
149.0154 C9H6Cl+ 1 149.0153 1.23
151.0544 C12H7+ 1 151.0542 1.31
152.062 C12H8+ 1 152.0621 -0.28
153.0698 C12H9+ 1 153.0699 -0.65
154.0776 C12H10+ 1 154.0777 -0.43
163.0545 C13H7+ 1 163.0542 1.91
164.0623 C13H8+ 1 164.0621 1.36
165.0699 C13H9+ 1 165.0699 0.26
166.0777 C13H10+ 1 166.0777 0.28
167.0854 C13H11+ 1 167.0855 -0.98
168.057 C12H8O+ 2 168.057 0.18
176.0623 C14H8+ 1 176.0621 1.64
177.0701 C14H9+ 1 177.0699 1.04
178.0778 C14H10+ 1 178.0777 0.37
179.0855 C14H11+ 1 179.0855 -0.21
180.057 C13H8O+ 2 180.057 -0.06
181.0647 C13H9O+ 2 181.0648 -0.46
182.0722 C13H10O+ 2 182.0726 -2.53
186.0231 C12H7Cl+ 1 186.0231 0.21
189.0699 C15H9+ 1 189.0699 -0.09
190.0777 C15H10+ 1 190.0777 0.09
191.0855 C15H11+ 1 191.0855 -0.12
192.0572 C14H8O+ 2 192.057 0.98
192.0934 C15H12+ 1 192.0934 0.46
193.065 C14H9O+ 2 193.0648 1
193.1012 C15H13+ 1 193.1012 0.17
194.0727 C14H10O+ 2 194.0726 0.23
194.109 C15H14+ 1 194.109 0.11
195.0805 C14H11O+ 2 195.0804 0.41
199.0309 C13H8Cl+ 1 199.0309 0.18
201.0466 C13H10Cl+ 1 201.0466 0.16
202.0778 C16H10+ 1 202.0777 0.68
203.0855 C16H11+ 1 203.0855 -0.2
204.0938 C16H12+ 1 204.0934 2.3
205.0649 C15H9O+ 2 205.0648 0.64
205.1014 C16H13+ 1 205.1012 1.27
206.0727 C15H10O+ 2 206.0726 0.59
207.0804 C15H11O+ 2 207.0804 -0.05
212.0386 C14H9Cl+ 1 212.0387 -0.73
213.0472 C14H10Cl+ 1 213.0466 2.81
214.018 C13H7ClO+ 1 214.018 -0.13
214.0542 C14H11Cl+ 1 214.0544 -0.88
215.0259 C13H8ClO+ 1 215.0258 0.25
217.0415 C13H10ClO+ 1 217.0415 0.37
217.0765 C14H14Cl+ 1 217.0779 -6.34
219.0805 C16H11O+ 2 219.0804 0.46
220.0884 C16H12O+ 2 220.0883 0.83
221.0961 C16H13O+ 2 221.0961 -0.11
222.1039 C16H14O+ 2 222.1039 -0.15
225.0465 C15H10Cl+ 1 225.0466 -0.09
226.054 C15H11Cl+ 1 226.0544 -1.89
227.0258 C14H8ClO+ 1 227.0258 -0.14
227.0365 C16H5NO+ 1 227.0366 -0.29
228.034 C14H9ClO+ 1 228.0336 1.7
229.0414 C14H10ClO+ 1 229.0415 -0.09
241.0414 C15H10ClO+ 1 241.0415 -0.37
242.0492 C15H11ClO+ 1 242.0493 -0.47
255.0574 C16H12ClO+ 1 255.0571 0.96
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
55.0178 45442.2 6
55.0543 21795.3 3
56.0494 13742.9 2
79.0543 11808.5 1
91.0543 18008.3 2
98.0964 104233.3 15
100.1122 12261.4 1
102.0463 10459.2 1
103.0542 7926.5 1
104.062 16684.9 2
107.0492 86163.2 12
115.054 43591.6 6
116.0621 20324.6 3
125.0154 14575.3 2
128.062 27704 4
129.0696 24884 3
130.0413 8743.8 1
131.0493 12131.2 1
145.0648 12537 1
149.0154 32836.7 4
151.0544 9273.1 1
152.062 117887.5 17
153.0698 58222.4 8
154.0776 24006.5 3
163.0545 15649.1 2
164.0623 24127.9 3
165.0699 559113.7 82
166.0777 210905.9 31
167.0854 16599.5 2
168.057 19566.3 2
176.0623 36623.3 5
177.0701 98683.5 14
178.0778 2391828 355
179.0855 6730436 999
180.057 14025.5 2
181.0647 85987.8 12
182.0722 7780.4 1
186.0231 436328.7 64
189.0699 668706.4 99
190.0777 538277.8 79
191.0855 1363494.8 202
192.0572 35176.2 5
192.0934 230939.5 34
193.065 38375.1 5
193.1012 298135 44
194.0727 291727.5 43
194.109 133665 19
195.0805 116559.9 17
199.0309 1099366.2 163
201.0466 110799.7 16
202.0778 98843.4 14
203.0855 139770 20
204.0938 26185.1 3
205.0649 296247.2 43
205.1014 47350.2 7
206.0727 454100 67
207.0804 6664234.5 989
212.0386 56642.8 8
213.0472 26408.6 3
214.018 247878.8 36
214.0542 51771.7 7
215.0259 46491.9 6
217.0415 32594.1 4
217.0765 7642.1 1
219.0805 39160.1 5
220.0884 18849 2
221.0961 1465255.8 217
222.1039 1451992.4 215
225.0465 67968.6 10
226.054 25039.3 3
227.0258 256891.9 38
227.0365 18077.3 2
228.034 14017.1 2
229.0414 320103.3 47
241.0414 81832.3 12
242.0492 192499.1 28
255.0574 11127.9 1
//
