ACCESSION: MSBNK-LCSB-LU090204
RECORD_TITLE: Amoxapine; 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 902
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7991
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7989
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Amoxapine
CH$NAME: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16ClN3O
CH$EXACT_MASS: 313.0982
CH$SMILES: ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1
CH$IUPAC: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
CH$LINK: CAS
14028-44-5
CH$LINK: CHEBI
2675
CH$LINK: KEGG
D00228
CH$LINK: PUBCHEM
CID:2170
CH$LINK: INCHIKEY
QWGDMFLQWFTERH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2085
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.206 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22765145.625
MS$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$SPLASH: splash10-00di-2290000000-6819595ed1f6204d8e00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.53
56.0495 C3H6N+ 1 56.0495 -0.44
65.0385 C5H5+ 1 65.0386 -0.54
68.0494 C4H6N+ 1 68.0495 -1.21
70.065 C4H8N+ 1 70.0651 -1.15
71.0603 C3H7N2+ 1 71.0604 -0.91
79.0541 C6H7+ 1 79.0542 -2.21
80.0494 C5H6N+ 1 80.0495 -0.64
84.0681 C4H8N2+ 1 84.0682 -1.27
85.0759 C4H9N2+ 1 85.076 -1.5
91.0542 C7H7+ 1 91.0542 -0.59
93.0573 C6H7N+ 1 93.0573 -0.5
95.0493 C6H7O+ 2 95.0491 1.63
104.0493 C7H6N+ 1 104.0495 -1.22
106.0651 C7H8N+ 1 106.0651 -0.54
107.049 C7H7O+ 3 107.0491 -0.87
108.0444 C6H6NO+ 2 108.0444 -0.31
111.044 C3H10ClNO+ 2 111.0445 -5.28
117.0572 C8H7N+ 1 117.0573 -1.11
118.065 C8H8N+ 1 118.0651 -0.74
119.0729 C8H9N+ 1 119.073 -0.25
120.0442 C7H6NO+ 2 120.0444 -1.41
134.0601 C8H8NO+ 2 134.06 0.73
143.0601 C9H7N2+ 2 143.0604 -2.18
144.0808 C10H10N+ 1 144.0808 0.48
154.0055 C7H5ClNO+ 2 154.0054 0.32
164.0262 C9H7ClN+ 3 164.0262 0.04
164.0493 C12H6N+ 1 164.0495 -1.12
165.0573 C12H7N+ 1 165.0573 -0.17
166.065 C12H8N+ 1 166.0651 -0.61
167.0729 C12H9N+ 1 167.073 -0.22
173.0153 C11H6Cl+ 2 173.0153 0.52
178.042 C10H9ClN+ 3 178.0418 0.86
180.0686 C12H8N2+ 2 180.0682 2.31
180.0806 C13H10N+ 1 180.0808 -0.93
181.0886 C13H11N+ 1 181.0886 0.11
190.0652 C14H8N+ 1 190.0651 0.43
191.0727 C14H9N+ 1 191.073 -1.3
192.0446 C13H6NO+ 2 192.0444 0.84
192.068 C13H8N2+ 2 192.0682 -0.78
192.0809 C14H10N+ 1 192.0808 0.87
193.0522 C13H7NO+ 2 193.0522 -0.09
194.0602 C13H8NO+ 2 194.06 0.8
196.0392 C9H9ClN2O+ 1 196.0398 -2.92
200.0261 C12H7ClN+ 3 200.0262 -0.39
201.0338 C12H8ClN+ 3 201.034 -0.82
205.0529 C11H10ClN2+ 2 205.0527 0.73
205.0764 C14H9N2+ 2 205.076 1.81
206.0598 C14H8NO+ 2 206.06 -1.25
206.0838 C14H10N2+ 2 206.0838 -0.32
207.0678 C14H9NO+ 2 207.0679 -0.19
207.0915 C14H11N2+ 2 207.0917 -0.88
208.0993 C14H12N2+ 2 208.0995 -0.78
209.0834 C14H11NO+ 2 209.0835 -0.72
210.0548 C10H11ClN2O+ 1 210.0554 -2.83
214.0419 C13H9ClN+ 3 214.0418 0.33
215.0266 C13H8ClO+ 3 215.0258 3.64
216.0211 C12H7ClNO+ 2 216.0211 -0.01
216.0574 C13H11ClN+ 3 216.0575 -0.05
218.0362 C12H9ClNO+ 2 218.0367 -2.41
218.0833 C15H10N2+ 2 218.0838 -2.4
219.0676 C15H9NO+ 2 219.0679 -1.22
219.092 C15H11N2+ 2 219.0917 1.33
220.0504 C13H6N3O+ 2 220.0505 -0.4
220.0754 C15H10NO+ 2 220.0757 -1.19
221.0481 C11H10ClN2O+ 1 221.0476 2.13
221.0705 C14H9N2O+ 3 221.0709 -1.98
226.042 C14H9ClN+ 3 226.0418 0.86
227.0374 C13H8ClN2+ 2 227.0371 1.43
227.0489 C17H7O+ 3 227.0491 -1.21
228.0209 C13H7ClNO+ 2 228.0211 -0.54
229.0287 C13H8ClNO+ 2 229.0289 -0.85
229.0526 C13H10ClN2+ 2 229.0527 -0.4
230.0365 C13H9ClNO+ 2 230.0367 -0.88
233.1077 C16H13N2+ 1 233.1073 1.76
234.0789 C15H10N2O+ 3 234.0788 0.58
235.0865 C15H11N2O+ 3 235.0866 -0.31
236.0943 C15H12N2O+ 3 236.0944 -0.42
241.0292 C14H8ClNO+ 2 241.0289 1.3
242.0366 C14H9ClNO+ 2 242.0367 -0.45
242.0608 C14H11ClN2+ 2 242.0605 1.29
243.0444 C14H10ClNO+ 2 243.0445 -0.43
243.0683 C14H12ClN2+ 2 243.0684 -0.26
244.0522 C14H11ClNO+ 2 244.0524 -0.65
245.0475 C13H10ClN2O+ 1 245.0476 -0.62
247.087 C13H14ClN3+ 3 247.0871 -0.34
253.0524 C15H10ClN2+ 1 253.0527 -1.31
254.0236 C14H7ClN2O+ 1 254.0241 -2.1
254.0368 C15H9ClNO+ 2 254.0367 0.24
254.0607 C15H11ClN2+ 1 254.0605 0.87
255.0319 C14H8ClN2O+ 1 255.032 -0.45
255.0445 C15H10ClNO+ 2 255.0445 -0.04
256.0399 C14H9ClN2O+ 1 256.0398 0.23
256.0523 C15H11ClNO+ 2 256.0524 -0.26
257.0472 C14H10ClN2O+ 1 257.0476 -1.48
261.1022 C17H13N2O+ 2 261.1022 -0.23
262.1096 C17H14N2O+ 2 262.1101 -1.78
267.0681 C16H12ClN2+ 1 267.0684 -1.04
268.0528 C16H11ClNO+ 2 268.0524 1.45
269.0474 C15H10ClN2O+ 1 269.0476 -0.96
269.0835 C16H14ClN2+ 1 269.084 -2.02
270.0536 C15H11ClN2O+ 1 270.0554 -6.99
270.0695 C16H13ClNO+ 2 270.068 5.43
271.063 C15H12ClN2O+ 1 271.0633 -0.81
281.0476 C16H10ClN2O+ 1 281.0476 -0.18
282.0551 C16H11ClN2O+ 1 282.0554 -1.09
295.0634 C17H12ClN2O+ 1 295.0633 0.45
297.0788 C17H14ClN2O+ 1 297.0789 -0.34
312.0905 C17H15ClN3O+ 1 312.0898 2.09
314.1057 C17H17ClN3O+ 1 314.1055 0.75
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
53.0022 25043.1 3
56.0495 29363.2 4
65.0385 20498.5 3
68.0494 58967.2 8
70.065 2676875 405
71.0603 147918.8 22
79.0541 28965.9 4
80.0494 15855.9 2
84.0681 10419.9 1
85.0759 26460.4 4
91.0542 9300.4 1
93.0573 109649.4 16
95.0493 8048.5 1
104.0493 81352.3 12
106.0651 63585.6 9
107.049 14147.5 2
108.0444 16638 2
111.044 9040.3 1
117.0572 16479.3 2
118.065 145016.5 21
119.0729 215726.4 32
120.0442 9259.4 1
134.0601 18254.5 2
143.0601 8096.8 1
144.0808 8229.3 1
154.0055 22679.3 3
164.0262 24224.2 3
164.0493 145232.4 21
165.0573 7886.2 1
166.065 7198.2 1
167.0729 31055.3 4
173.0153 15010.2 2
178.042 7709.5 1
180.0686 8177.1 1
180.0806 28623.5 4
181.0886 27451.3 4
190.0652 10763.2 1
191.0727 29173.9 4
192.0446 28069.6 4
192.068 7984.7 1
192.0809 9367.9 1
193.0522 2508293.8 379
194.0602 12443.8 1
196.0392 12656.2 1
200.0261 300556.7 45
201.0338 20760.2 3
205.0529 27453 4
205.0764 8119.3 1
206.0598 6920.4 1
206.0838 38658.3 5
207.0678 13185.7 1
207.0915 96549.5 14
208.0993 163286.4 24
209.0834 53996.5 8
210.0548 117608 17
214.0419 20959.8 3
215.0266 8557.7 1
216.0211 8817.8 1
216.0574 12948.2 1
218.0362 23876.3 3
218.0833 8450.3 1
219.0676 23290.7 3
219.092 10272 1
220.0504 100682.5 15
220.0754 28479.2 4
221.0481 20599 3
221.0705 21434.8 3
226.042 12284.8 1
227.0374 9197.2 1
227.0489 7799.7 1
228.0209 1593188 241
229.0287 26501.7 4
229.0526 13112 1
230.0365 112433.6 17
233.1077 26374.6 3
234.0789 17778 2
235.0865 267863.9 40
236.0943 87287 13
241.0292 19231.1 2
242.0366 13899.9 2
242.0608 42682.6 6
243.0444 9144.6 1
243.0683 70622.4 10
244.0522 128192.2 19
245.0475 303249.7 45
247.087 12420.2 1
253.0524 31911.9 4
254.0236 45503 6
254.0368 123489.8 18
254.0607 11448.5 1
255.0319 14655 2
255.0445 9998 1
256.0399 21265.3 3
256.0523 18477.9 2
257.0472 9536.6 1
261.1022 70483.3 10
262.1096 7137 1
267.0681 8141.3 1
268.0528 6890.7 1
269.0474 48860.1 7
269.0835 25748.7 3
270.0536 7657.6 1
270.0695 22219.3 3
271.063 6597792 999
281.0476 24671.4 3
282.0551 107634 16
295.0634 40919.4 6
297.0788 960414.8 145
312.0905 8519.9 1
314.1057 32059.8 4
//
