ACCESSION: MSBNK-LCSB-LU110304
RECORD_TITLE: SR125047; 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 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 8307
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8302
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.993 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24098839
MS$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$SPLASH: splash10-05fr-0390000000-7cf6e5b924b67f7ba384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 2 55.0178 -0.23
56.0495 C3H6N+ 1 56.0495 -0.44
98.0964 C6H12N+ 1 98.0964 -0.1
100.1122 C6H14N+ 1 100.1121 0.81
104.062 C8H8+ 1 104.0621 -0.3
107.0491 C7H7O+ 2 107.0491 -0.59
115.0542 C9H7+ 1 115.0542 -0.07
128.062 C10H8+ 1 128.0621 -0.02
129.0696 C10H9+ 1 129.0699 -1.78
130.0412 C9H6O+ 2 130.0413 -1.21
131.049 C9H7O+ 2 131.0491 -1.3
145.0645 C10H9O+ 2 145.0648 -2.27
149.0153 C9H6Cl+ 1 149.0153 0.51
151.0545 C12H7+ 1 151.0542 1.72
152.0618 C12H8+ 1 152.0621 -1.48
153.0699 C12H9+ 1 153.0699 0.45
154.0777 C12H10+ 1 154.0777 -0.33
165.0698 C13H9+ 1 165.0699 -0.48
166.0776 C13H10+ 1 166.0777 -0.36
167.0852 C13H11+ 1 167.0855 -1.71
176.0622 C14H8+ 1 176.0621 0.77
177.0696 C14H9+ 1 177.0699 -1.46
178.0776 C14H10+ 1 178.0777 -0.57
179.0854 C14H11+ 1 179.0855 -0.55
181.0648 C13H9O+ 2 181.0648 0.04
182.0727 C13H10O+ 2 182.0726 0.65
186.023 C12H7Cl+ 1 186.0231 -0.45
187.0309 C12H8Cl+ 1 187.0309 0.06
189.0467 C12H10Cl+ 1 189.0466 0.59
189.0698 C15H9+ 1 189.0699 -0.49
190.0777 C15H10+ 1 190.0777 -0.23
191.0855 C15H11+ 1 191.0855 -0.36
192.0932 C15H12+ 1 192.0934 -0.66
193.1011 C15H13+ 1 193.1012 -0.23
194.0726 C14H10O+ 2 194.0726 0.07
194.1089 C15H14+ 1 194.109 -0.36
195.0804 C14H11O+ 2 195.0804 -0.45
199.0308 C13H8Cl+ 1 199.0309 -0.28
200.0386 C13H9Cl+ 1 200.0387 -0.48
201.0466 C13H10Cl+ 1 201.0466 0.16
202.0774 C16H10+ 1 202.0777 -1.51
203.0854 C16H11+ 1 203.0855 -0.65
204.0933 C16H12+ 1 204.0934 -0.17
205.0647 C15H9O+ 2 205.0648 -0.33
205.1008 C16H13+ 1 205.1012 -1.71
206.0727 C15H10O+ 2 206.0726 0.37
207.0804 C15H11O+ 2 207.0804 -0.42
208.0889 C12H15ClN+ 2 208.0888 0.94
212.0386 C14H9Cl+ 1 212.0387 -0.8
213.0466 C14H10Cl+ 1 213.0466 0.3
214.018 C13H7ClO+ 1 214.018 -0.2
214.0544 C14H11Cl+ 1 214.0544 0.19
215.0256 C13H8ClO+ 1 215.0258 -0.88
216.0335 C13H9ClO+ 1 216.0336 -0.64
217.0414 C13H10ClO+ 1 217.0415 -0.4
219.0803 C16H11O+ 2 219.0804 -0.51
220.0883 C16H12O+ 2 220.0883 -0.07
221.0961 C16H13O+ 2 221.0961 0.03
222.1038 C16H14O+ 2 222.1039 -0.64
225.0464 C15H10Cl+ 1 225.0466 -0.84
226.0543 C15H11Cl+ 1 226.0544 -0.54
227.0257 C14H8ClO+ 1 227.0258 -0.61
227.0368 C16H5NO+ 1 227.0366 1.05
227.0613 C15H12Cl+ 1 227.0622 -3.87
228.0333 C14H9ClO+ 1 228.0336 -1.58
229.0413 C14H10ClO+ 1 229.0415 -0.55
229.0772 C15H14Cl+ 1 229.0779 -3.05
241.0412 C15H10ClO+ 1 241.0415 -1.32
242.0491 C15H11ClO+ 1 242.0493 -0.66
255.0573 C16H12ClO+ 1 255.0571 0.84
257.0725 C16H14ClO+ 1 257.0728 -1.03
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
55.0178 19359.4 2
56.0495 8641.6 1
98.0964 188787 27
100.1122 30757.2 4
104.062 10761.9 1
107.0491 68060.1 9
115.0542 18263.6 2
128.062 14455.1 2
129.0696 14677.2 2
130.0412 7120 1
131.049 8868.3 1
145.0645 11186.4 1
149.0153 31377.7 4
151.0545 8340 1
152.0618 32887.2 4
153.0699 18943 2
154.0777 17373 2
165.0698 242935.6 34
166.0776 110172.8 15
167.0852 11418.7 1
176.0622 15571 2
177.0696 13981.3 2
178.0776 564604.1 81
179.0854 2244032 322
181.0648 52351.6 7
182.0727 8265.9 1
186.023 99495.1 14
187.0309 12398.2 1
189.0467 17403.5 2
189.0698 167315.8 24
190.0777 400871.6 57
191.0855 828564.6 119
192.0932 328055.8 47
193.1011 335992.3 48
194.0726 343302.9 49
194.1089 415384.4 59
195.0804 60493.2 8
199.0308 425642.1 61
200.0386 6952.6 1
201.0466 187389.2 26
202.0774 46211.1 6
203.0854 102085.1 14
204.0933 54072.3 7
205.0647 95844.9 13
205.1008 60832.2 8
206.0727 438449.3 63
207.0804 5939015 854
208.0889 9728.4 1
212.0386 43182.6 6
213.0466 19694.7 2
214.018 173225 24
214.0544 75592.4 10
215.0256 50013.5 7
216.0335 8718.5 1
217.0414 65885.5 9
219.0803 14180.9 2
220.0883 17089.3 2
221.0961 1755588.6 252
222.1038 6945514.5 999
225.0464 132846.2 19
226.0543 90218.7 12
227.0257 269893.7 38
227.0368 31994.2 4
227.0613 22632.7 3
228.0333 19695.3 2
229.0413 1020045 146
229.0772 59494.6 8
241.0412 52988.1 7
242.0491 919434.6 132
255.0573 16708.8 2
257.0725 54362.7 7
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