ACCESSION: MSBNK-LCSB-LU090205
RECORD_TITLE: Amoxapine; 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 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 7961
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7960
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.206 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23102839.5
MS$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$SPLASH: splash10-006x-2960000000-9ed5c88951d100f7c88a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.03
53.0386 C4H5+ 1 53.0386 0.39
55.0417 C3H5N+ 1 55.0417 0.86
56.0495 C3H6N+ 1 56.0495 -0.17
58.0652 C3H8N+ 1 58.0651 0.67
65.0385 C5H5+ 1 65.0386 -0.65
68.0494 C4H6N+ 1 68.0495 -1.21
70.0651 C4H8N+ 1 70.0651 -0.6
71.0603 C3H7N2+ 1 71.0604 -0.69
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -1.3
83.0603 C4H7N2+ 1 83.0604 -1.25
84.0682 C4H8N2+ 1 84.0682 0
85.0759 C4H9N2+ 1 85.076 -0.96
91.0543 C7H7+ 1 91.0542 0.42
92.0257 C6H4O+ 3 92.0257 0.27
92.0495 C6H6N+ 1 92.0495 0.63
92.0621 C7H8+ 1 92.0621 0.68
93.0573 C6H7N+ 1 93.0573 0.4
95.0492 C6H7O+ 3 95.0491 0.42
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 -0.13
106.0651 C7H8N+ 1 106.0651 -0.04
107.049 C7H7O+ 3 107.0491 -0.87
108.0444 C6H6NO+ 2 108.0444 -0.16
111.0439 C3H10ClNO+ 2 111.0445 -5.69
116.0496 C8H6N+ 1 116.0495 0.95
117.0573 C8H7N+ 1 117.0573 -0.39
118.0651 C8H8N+ 1 118.0651 -0.09
119.073 C8H9N+ 1 119.073 0.33
120.0443 C7H6NO+ 2 120.0444 -0.65
125.0152 C7H6Cl+ 2 125.0153 -0.28
125.9865 C6H3ClO+ 2 125.9867 -1.15
128.0495 C9H6N+ 1 128.0495 0.31
130.0652 C9H8N+ 1 130.0651 0.71
134.0602 C8H8NO+ 2 134.06 1.3
140.0495 C10H6N+ 1 140.0495 0.53
143.0601 C9H7N2+ 2 143.0604 -1.97
144.0808 C10H10N+ 1 144.0808 0.05
149.0153 C9H6Cl+ 2 149.0153 0.05
150.0105 C8H5ClN+ 3 150.0105 -0.01
152.0621 C12H8+ 1 152.0621 0.46
153.0572 C11H7N+ 1 153.0573 -0.5
153.0701 C12H9+ 1 153.0699 1.28
154.0054 C7H5ClNO+ 2 154.0054 -0.18
162.023 C10H7Cl+ 2 162.0231 -0.67
164.0494 C12H6N+ 1 164.0495 -0.37
165.0574 C12H7N+ 1 165.0573 0.57
165.0699 C13H9+ 1 165.0699 -0.09
166.0651 C12H8N+ 1 166.0651 -0.43
167.073 C12H9N+ 1 167.073 0.05
168.0443 C11H6NO+ 2 168.0444 -0.79
168.0569 C12H8O+ 3 168.057 -0.53
169.0524 C11H7NO+ 2 169.0522 0.95
169.0644 C12H9O+ 3 169.0648 -2.59
173.0153 C11H6Cl+ 2 173.0153 0.08
174.0104 C10H5ClN+ 3 174.0105 -0.33
177.0577 C13H7N+ 1 177.0573 2.02
178.0652 C13H8N+ 1 178.0651 0.57
179.0599 C12H7N2+ 2 179.0604 -2.47
179.0728 C13H9N+ 1 179.073 -0.7
180.068 C12H8N2+ 2 180.0682 -1.17
180.0808 C13H10N+ 1 180.0808 0.17
181.0764 C12H9N2+ 2 181.076 1.81
181.0885 C13H11N+ 1 181.0886 -0.57
182.0602 C12H8NO+ 2 182.06 1.01
182.0839 C12H10N2+ 2 182.0838 0.22
183.0678 C12H9NO+ 2 183.0679 -0.14
190.0652 C14H8N+ 1 190.0651 0.27
191.0375 C10H8ClN2+ 2 191.0371 2.42
191.0732 C14H9N+ 1 191.073 1.41
192.0444 C13H6NO+ 2 192.0444 -0.04
192.068 C13H8N2+ 2 192.0682 -1.02
192.0809 C14H10N+ 1 192.0808 0.87
193.0523 C13H7NO+ 2 193.0522 0.3
194.0599 C13H8NO+ 2 194.06 -0.62
195.068 C13H9NO+ 2 195.0679 0.59
195.0911 C13H11N2+ 2 195.0917 -3.04
196.0391 C9H9ClN2O+ 1 196.0398 -3.54
196.0757 C13H10NO+ 2 196.0757 -0.01
199.031 C13H8Cl+ 2 199.0309 0.41
200.0262 C12H7ClN+ 3 200.0262 0.14
201.0339 C12H8ClN+ 3 201.034 -0.36
202.0177 C12H7ClO+ 3 202.018 -1.52
202.0412 C15H6O+ 3 202.0413 -0.42
203.0372 C11H8ClN2+ 2 203.0371 0.61
204.0211 C11H7ClNO+ 2 204.0211 -0.01
205.0527 C11H10ClN2+ 2 205.0527 0.06
205.0764 C14H9N2+ 2 205.076 1.66
206.0599 C14H8NO+ 2 206.06 -0.66
206.084 C14H10N2+ 2 206.0838 0.64
206.0953 C15H12N+ 1 206.0964 -5.37
207.0916 C14H11N2+ 2 207.0917 -0.22
208.0755 C14H10NO+ 2 208.0757 -0.68
208.0994 C14H12N2+ 2 208.0995 -0.34
209.0834 C14H11NO+ 2 209.0835 -0.72
210.0549 C10H11ClN2O+ 1 210.0554 -2.39
211.0628 C10H12ClN2O+ 1 211.0633 -2.28
214.018 C13H7ClO+ 3 214.018 0.14
214.0302 C12H7ClN2+ 2 214.0292 4.62
214.0417 C13H9ClN+ 3 214.0418 -0.53
215.0136 C12H6ClNO+ 2 215.0132 1.6
215.0255 C13H8ClO+ 3 215.0258 -1.25
215.0369 C12H8ClN2+ 2 215.0371 -0.84
216.0209 C12H7ClNO+ 2 216.0211 -1
216.0448 C12H9ClN2+ 2 216.0449 -0.32
216.0573 C13H11ClN+ 3 216.0575 -0.83
218.0367 C12H9ClNO+ 2 218.0367 -0.17
218.0827 C15H10N2+ 2 218.0838 -5.33
219.0677 C15H9NO+ 2 219.0679 -0.94
219.0917 C15H11N2+ 2 219.0917 -0.06
220.0507 C13H6N3O+ 2 220.0505 0.57
220.0756 C15H10NO+ 2 220.0757 -0.64
226.0417 C14H9ClN+ 3 226.0418 -0.49
227.0129 C13H6ClNO+ 2 227.0132 -1.44
227.0369 C13H8ClN2+ 2 227.0371 -0.73
228.0211 C13H7ClNO+ 2 228.0211 0
229.0166 C12H6ClN2O+ 1 229.0163 1.23
229.0287 C13H8ClNO+ 2 229.0289 -0.85
229.0525 C13H10ClN2+ 2 229.0527 -0.94
230.0369 C13H9ClNO+ 2 230.0367 0.71
232.0989 C16H12N2+ 2 232.0995 -2.66
233.107 C16H13N2+ 1 233.1073 -1.38
234.0785 C15H10N2O+ 3 234.0788 -1.12
234.0914 C16H12NO+ 2 234.0913 0.3
235.0866 C15H11N2O+ 3 235.0866 0.01
236.0944 C15H12N2O+ 3 236.0944 -0.16
239.0374 C14H8ClN2+ 2 239.0371 1.43
240.0208 C14H7ClNO+ 2 240.0211 -1.26
240.0445 C17H6NO+ 2 240.0444 0.3
241.0297 C14H8ClNO+ 2 241.0289 3.51
241.0523 C17H7NO+ 2 241.0522 0.32
242.0372 C14H9ClNO+ 2 242.0367 1.88
242.0603 C14H11ClN2+ 2 242.0605 -0.92
243.0449 C14H10ClNO+ 2 243.0445 1.27
243.0685 C14H12ClN2+ 2 243.0684 0.74
244.0391 C13H9ClN2O+ 1 244.0398 -2.96
244.0522 C14H11ClNO+ 2 244.0524 -0.59
245.0477 C13H10ClN2O+ 1 245.0476 0.44
253.0525 C15H10ClN2+ 1 253.0527 -0.89
254.0237 C14H7ClN2O+ 1 254.0241 -1.86
254.0367 C15H9ClNO+ 2 254.0367 0.12
254.06 C15H11ClN2+ 1 254.0605 -2.01
255.0319 C14H8ClN2O+ 1 255.032 -0.21
255.0448 C15H10ClNO+ 2 255.0445 0.85
256.0399 C14H9ClN2O+ 1 256.0398 0.35
256.0521 C15H11ClNO+ 2 256.0524 -0.98
257.0469 C14H10ClN2O+ 1 257.0476 -2.9
261.1023 C17H13N2O+ 2 261.1022 0.35
267.0679 C16H12ClN2+ 1 267.0684 -1.84
268.076 C16H13ClN2+ 1 268.0762 -0.73
269.0474 C15H10ClN2O+ 1 269.0476 -0.62
269.0828 C16H14ClN2+ 1 269.084 -4.51
270.0535 C15H11ClN2O+ 1 270.0554 -7.33
270.0683 C16H13ClNO+ 2 270.068 1.14
271.0632 C15H12ClN2O+ 1 271.0633 -0.25
281.0477 C16H10ClN2O+ 1 281.0476 0.36
282.0554 C16H11ClN2O+ 1 282.0554 0
295.0632 C17H12ClN2O+ 1 295.0633 -0.17
297.0789 C17H14ClN2O+ 1 297.0789 0.07
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
53.0022 15996.4 2
53.0386 25871.3 4
55.0417 8812.6 1
56.0495 47419 7
58.0652 7535.4 1
65.0385 50363.6 7
68.0494 71148.9 11
70.0651 1599775.8 249
71.0603 170353.4 26
79.0542 70517.6 11
80.0494 22916.9 3
83.0603 8525.6 1
84.0682 16725.4 2
85.0759 15657.2 2
91.0543 39029 6
92.0257 6708.2 1
92.0495 9488.6 1
92.0621 19398.4 3
93.0573 126276.6 19
95.0492 35607.4 5
104.0495 248305.1 38
105.0447 20210.4 3
106.0651 64112 10
107.049 16970.3 2
108.0444 9583.4 1
111.0439 13173.1 2
116.0496 8845 1
117.0573 31074.4 4
118.0651 290988.8 45
119.073 154204.7 24
120.0443 16375 2
125.0152 17080 2
125.9865 27816.6 4
128.0495 7621.6 1
130.0652 14116.1 2
134.0602 13605.7 2
140.0495 39812.9 6
143.0601 6569.5 1
144.0808 16353.3 2
149.0153 31275.5 4
150.0105 10187.6 1
152.0621 10088.2 1
153.0572 7590 1
153.0701 7336.6 1
154.0054 24102 3
162.023 6529.9 1
164.0494 813267.1 126
165.0574 85388 13
165.0699 13502.4 2
166.0651 20126.9 3
167.073 88345.5 13
168.0443 9158.9 1
168.0569 14289.6 2
169.0524 10595.7 1
169.0644 6982.8 1
173.0153 159785.4 24
174.0104 75181.8 11
177.0577 6500.2 1
178.0652 11889.9 1
179.0599 23184.5 3
179.0728 16346.2 2
180.068 37010.8 5
180.0808 100864.8 15
181.0764 12134.7 1
181.0885 64877.8 10
182.0602 7742.6 1
182.0839 8335 1
183.0678 35337.6 5
190.0652 27359.3 4
191.0375 6623.2 1
191.0732 62650.7 9
192.0444 33677.8 5
192.068 15209.5 2
192.0809 27136.1 4
193.0523 6401842 999
194.0599 24613.6 3
195.068 17412.7 2
195.0911 7567 1
196.0391 11882.1 1
196.0757 7861.9 1
199.031 16573.8 2
200.0262 882838 137
201.0339 56224.2 8
202.0177 8673.6 1
202.0412 6675 1
203.0372 12234.1 1
204.0211 17634.7 2
205.0527 21822.7 3
205.0764 44640.7 6
206.0599 12547 1
206.084 90787.6 14
206.0953 6779.6 1
207.0916 193047.3 30
208.0755 23416.9 3
208.0994 193451 30
209.0834 80287.9 12
210.0549 211334.5 32
211.0628 7196.8 1
214.018 6731.5 1
214.0302 8217.6 1
214.0417 40270.9 6
215.0136 9372.5 1
215.0255 21102.9 3
215.0369 25291.8 3
216.0209 17873.6 2
216.0448 9954.7 1
216.0573 13643.7 2
218.0367 46166.5 7
218.0827 19273.8 3
219.0677 54920.1 8
219.0917 18600.3 2
220.0507 146247.2 22
220.0756 48481.4 7
226.0417 11636.7 1
227.0129 26682.6 4
227.0369 14410.1 2
228.0211 1016583 158
229.0166 10215 1
229.0287 40350.3 6
229.0525 13284.2 2
230.0369 87205.9 13
232.0989 15948.6 2
233.107 30827.3 4
234.0785 28158.3 4
234.0914 12217.5 1
235.0866 404343.8 63
236.0944 43462.4 6
239.0374 13815 2
240.0208 9094.8 1
240.0445 11878.9 1
241.0297 28574.5 4
241.0523 52654.6 8
242.0372 12800.3 1
242.0603 70234.5 10
243.0449 9509 1
243.0685 47935.8 7
244.0391 7275.7 1
244.0522 74076.4 11
245.0477 47322.8 7
253.0525 51515 8
254.0237 95618.4 14
254.0367 144582.2 22
254.06 10586.1 1
255.0319 24302.8 3
255.0448 10836.4 1
256.0399 25940.5 4
256.0521 8766.3 1
257.0469 7540.7 1
261.1023 66839 10
267.0679 8706.6 1
268.076 8986.7 1
269.0474 71696.5 11
269.0828 9264.9 1
270.0535 9200.2 1
270.0683 13927.9 2
271.0632 1626539.1 253
281.0477 45248.7 7
282.0554 54766.1 8
295.0632 62866.9 9
297.0789 160592 25
//
