ACCESSION: MSBNK-LCSB-LU090206
RECORD_TITLE: Amoxapine; 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 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 7940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7938
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.206 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20587037.40625
MS$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$SPLASH: splash10-0006-1920000000-31abc8c339904d8769b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.17
55.0417 C3H5N+ 1 55.0417 0.23
56.0495 C3H6N+ 1 56.0495 0.24
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 -0.13
68.0494 C4H6N+ 1 68.0495 -0.76
70.0651 C4H8N+ 1 70.0651 -0.6
71.0603 C3H7N2+ 1 71.0604 -0.69
77.0386 C6H5+ 1 77.0386 0.11
79.0542 C6H7+ 1 79.0542 -0.28
80.0495 C5H6N+ 1 80.0495 0.7
81.0335 C5H5O+ 2 81.0335 0.61
83.0604 C4H7N2+ 1 83.0604 -0.05
84.0684 C4H8N2+ 1 84.0682 1.91
91.0542 C7H7+ 1 91.0542 -0.09
92.0257 C6H4O+ 3 92.0257 -0.06
92.0621 C7H8+ 1 92.0621 0.43
93.0573 C6H7N+ 1 93.0573 0.32
95.0492 C6H7O+ 3 95.0491 0.26
104.0495 C7H6N+ 1 104.0495 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.42
106.065 C7H8N+ 1 106.0651 -1.12
107.0491 C7H7O+ 3 107.0491 -0.23
116.0495 C8H6N+ 1 116.0495 0.16
117.0573 C8H7N+ 1 117.0573 -0.13
118.0651 C8H8N+ 1 118.0651 -0.29
119.073 C8H9N+ 1 119.073 0.46
120.0444 C7H6NO+ 2 120.0444 0.24
125.0154 C7H6Cl+ 1 125.0153 1.31
125.9867 C6H3ClO+ 2 125.9867 0
128.0495 C9H6N+ 1 128.0495 -0.16
130.0652 C9H8N+ 1 130.0651 0.36
134.0601 C8H8NO+ 2 134.06 0.61
137.0155 C8H6Cl+ 1 137.0153 1.95
139.0541 C11H7+ 1 139.0542 -0.61
140.0494 C10H6N+ 1 140.0495 -0.24
143.0729 C10H9N+ 1 143.073 -0.07
144.0809 C10H10N+ 1 144.0808 0.69
149.0152 C9H6Cl+ 2 149.0153 -0.05
150.0105 C8H5ClN+ 3 150.0105 -0.22
152.062 C12H8+ 1 152.0621 -0.54
153.0572 C11H7N+ 1 153.0573 -0.9
153.0699 C12H9+ 1 153.0699 0.48
154.0055 C7H5ClNO+ 2 154.0054 0.22
164.0494 C12H6N+ 1 164.0495 -0.28
165.0574 C12H7N+ 1 165.0573 0.39
165.0689 C13H9+ 1 165.0699 -5.73
166.065 C12H8N+ 1 166.0651 -0.52
167.0729 C12H9N+ 1 167.073 -0.22
168.0445 C11H6NO+ 2 168.0444 0.39
168.0571 C12H8O+ 3 168.057 0.56
169.052 C11H7NO+ 2 169.0522 -1.4
169.0649 C12H9O+ 3 169.0648 0.57
170.0599 C11H8NO+ 2 170.06 -0.74
173.0153 C11H6Cl+ 2 173.0153 0.08
174.0105 C10H5ClN+ 3 174.0105 0.02
177.0572 C13H7N+ 1 177.0573 -0.4
178.0652 C13H8N+ 1 178.0651 0.22
179.0604 C12H7N2+ 2 179.0604 0.09
179.0729 C13H9N+ 1 179.073 -0.27
180.0683 C12H8N2+ 2 180.0682 0.36
180.0808 C13H10N+ 1 180.0808 0.17
181.0759 C12H9N2+ 2 181.076 -0.64
181.0886 C13H11N+ 1 181.0886 0.11
182.06 C12H8NO+ 2 182.06 -0.42
182.084 C12H10N2+ 2 182.0838 0.56
183.0679 C12H9NO+ 2 183.0679 0.11
188.0263 C11H7ClN+ 3 188.0262 0.75
190.0651 C14H8N+ 1 190.0651 -0.13
191.0731 C14H9N+ 1 191.073 0.93
192.0443 C13H6NO+ 2 192.0444 -0.44
192.0685 C13H8N2+ 2 192.0682 1.52
192.0808 C14H10N+ 1 192.0808 0.31
193.0523 C13H7NO+ 2 193.0522 0.22
194.0597 C13H8NO+ 2 194.06 -1.95
195.0678 C13H9NO+ 2 195.0679 -0.51
196.0757 C13H10NO+ 2 196.0757 0.3
199.0307 C13H8Cl+ 2 199.0309 -1.05
200.0262 C12H7ClN+ 3 200.0262 0.07
201.0338 C12H8ClN+ 3 201.034 -1.12
202.0181 C12H7ClO+ 3 202.018 0.37
203.0372 C11H8ClN2+ 2 203.0371 0.68
204.0212 C11H7ClNO+ 2 204.0211 0.66
204.0808 C15H10N+ 1 204.0808 0.14
205.0525 C11H10ClN2+ 2 205.0527 -0.83
205.0762 C14H9N2+ 2 205.076 0.62
206.084 C14H10N2+ 2 206.0838 0.5
207.0678 C14H9NO+ 2 207.0679 -0.19
207.0917 C14H11N2+ 2 207.0917 0.15
208.0756 C14H10NO+ 2 208.0757 -0.24
208.0995 C14H12N2+ 2 208.0995 0.03
209.0833 C14H11NO+ 2 209.0835 -0.79
210.0549 C10H11ClN2O+ 1 210.0554 -2.46
214.0293 C12H7ClN2+ 2 214.0292 0.41
214.042 C13H9ClN+ 3 214.0418 0.97
215.0257 C13H8ClO+ 3 215.0258 -0.4
215.0372 C12H8ClN2+ 2 215.0371 0.51
216.0211 C12H7ClNO+ 2 216.0211 0.27
216.0453 C12H9ClN2+ 2 216.0449 2.15
217.0763 C15H9N2+ 2 217.076 1.43
218.0368 C12H9ClNO+ 2 218.0367 0.53
218.0841 C15H10N2+ 2 218.0838 1.1
219.0676 C15H9NO+ 2 219.0679 -1.22
219.092 C15H11N2+ 2 219.0917 1.54
220.0508 C13H6N3O+ 2 220.0505 1.05
220.0752 C15H10NO+ 2 220.0757 -2.09
221.071 C14H9N2O+ 3 221.0709 0.23
226.0296 C13H7ClN2+ 2 226.0292 1.61
227.0132 C13H6ClNO+ 2 227.0132 -0.3
227.037 C13H8ClN2+ 2 227.0371 -0.05
228.0211 C13H7ClNO+ 2 228.0211 0.2
229.0168 C12H6ClN2O+ 1 229.0163 1.9
229.0289 C13H8ClNO+ 2 229.0289 -0.05
229.0534 C13H10ClN2+ 2 229.0527 3.06
230.0367 C13H9ClNO+ 2 230.0367 0.11
232.0992 C16H12N2+ 2 232.0995 -1.28
233.1073 C16H13N2+ 1 233.1073 -0.01
234.0787 C15H10N2O+ 3 234.0788 -0.4
234.091 C16H12NO+ 2 234.0913 -1.33
235.0866 C15H11N2O+ 3 235.0866 0.08
236.0941 C15H12N2O+ 3 236.0944 -1.39
239.0369 C14H8ClN2+ 2 239.0371 -0.55
240.0212 C14H7ClNO+ 2 240.0211 0.58
241.03 C14H8ClNO+ 2 241.0289 4.59
241.0524 C17H7NO+ 2 241.0522 0.63
242.0371 C14H9ClNO+ 2 242.0367 1.63
242.0604 C14H11ClN2+ 2 242.0605 -0.73
243.0452 C14H10ClNO+ 2 243.0445 2.59
243.0687 C14H12ClN2+ 2 243.0684 1.56
244.0524 C14H11ClNO+ 2 244.0524 0.03
247.0872 C13H14ClN3+ 3 247.0871 0.4
253.0286 C15H8ClNO+ 2 253.0289 -1.35
253.0523 C15H10ClN2+ 1 253.0527 -1.56
254.0239 C14H7ClN2O+ 1 254.0241 -1.01
254.037 C15H9ClNO+ 2 254.0367 1.2
255.0315 C14H8ClN2O+ 1 255.032 -2.01
256.0397 C14H9ClN2O+ 1 256.0398 -0.25
267.0689 C16H12ClN2+ 1 267.0684 2.05
269.0471 C15H10ClN2O+ 1 269.0476 -1.87
271.0632 C15H12ClN2O+ 1 271.0633 -0.25
281.0482 C16H10ClN2O+ 1 281.0476 1.99
282.0553 C16H11ClN2O+ 1 282.0554 -0.54
295.0632 C17H12ClN2O+ 1 295.0633 -0.17
297.0789 C17H14ClN2O+ 1 297.0789 0.07
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
53.0022 22347.2 2
53.0386 43727.5 5
55.0417 11233.1 1
56.0495 45699.4 6
65.0385 64663.8 8
66.0464 15892.7 2
68.0494 64147.6 8
70.0651 800008.6 105
71.0603 124361.9 16
77.0386 14781.1 1
79.0542 61527.2 8
80.0495 26581.2 3
81.0335 19266.7 2
83.0604 12532.2 1
84.0684 17768.6 2
91.0542 70064.8 9
92.0257 27415.7 3
92.0621 18048.9 2
93.0573 122469.5 16
95.0492 89857.7 11
104.0495 220013.2 29
105.0447 41231.7 5
106.065 25874.8 3
107.0491 11868.3 1
116.0495 16424.9 2
117.0573 41555.3 5
118.0651 299313.5 39
119.073 51354.1 6
120.0444 19209.7 2
125.0154 14747.2 1
125.9867 88412.5 11
128.0495 9472.7 1
130.0652 16074.7 2
134.0601 9107.3 1
137.0155 8745.3 1
139.0541 31751.4 4
140.0494 111599.3 14
143.0729 7965.5 1
144.0809 9258 1
149.0152 70495.6 9
150.0105 28210 3
152.062 39730.9 5
153.0572 16052.4 2
153.0699 13188.3 1
154.0055 11491.5 1
164.0494 1983949.4 262
165.0574 374012.7 49
165.0689 43470.8 5
166.065 78054.3 10
167.0729 118996.3 15
168.0445 12882.1 1
168.0571 25187.3 3
169.052 36568.7 4
169.0649 12018.9 1
170.0599 13553 1
173.0153 389809.1 51
174.0105 238553.3 31
177.0572 21880 2
178.0652 24904.4 3
179.0604 41731.1 5
179.0729 39801.4 5
180.0683 48557.6 6
180.0808 149218.3 19
181.0759 21718.4 2
181.0886 47854.1 6
182.06 18706.8 2
182.084 11994.7 1
183.0679 108330.4 14
188.0263 12952 1
190.0651 53598.2 7
191.0731 74483.3 9
192.0443 21179.8 2
192.0685 29042.2 3
192.0808 27408.2 3
193.0523 7557051.5 999
194.0597 37713.9 4
195.0678 13612.1 1
196.0757 13566.5 1
199.0307 13195.1 1
200.0262 799229.4 105
201.0338 53339.9 7
202.0181 14843.5 1
203.0372 9857.2 1
204.0212 12102.6 1
204.0808 11643.9 1
205.0525 8593.8 1
205.0762 86434.4 11
206.084 108953.8 14
207.0678 43626.6 5
207.0917 169239.6 22
208.0756 43008.1 5
208.0995 93444.9 12
209.0833 49515.3 6
210.0549 123282.5 16
214.0293 15058 1
214.042 34849.7 4
215.0257 21579.6 2
215.0372 23610.6 3
216.0211 26597.1 3
216.0453 8442.1 1
217.0763 9421.3 1
218.0368 24911.2 3
218.0841 30228.8 3
219.0676 79089.3 10
219.092 16330.3 2
220.0508 58341.2 7
220.0752 38709.1 5
221.071 25235.6 3
226.0296 17765 2
227.0132 51551.4 6
227.037 12109.3 1
228.0211 259441.2 34
229.0168 8243.2 1
229.0289 23874.4 3
229.0534 9900.7 1
230.0367 31904 4
232.0992 9180.7 1
233.1073 19479.6 2
234.0787 35968.3 4
234.091 8434.3 1
235.0866 266746 35
236.0941 9011.2 1
239.0369 15158.1 2
240.0212 9284.4 1
241.03 21697.3 2
241.0524 57413.6 7
242.0371 13466 1
242.0604 23600.4 3
243.0452 7752.9 1
243.0687 12776.7 1
244.0524 15641.8 2
247.0872 13320.5 1
253.0286 8990.1 1
253.0523 31880.8 4
254.0239 67283.4 8
254.037 84547 11
255.0315 24858 3
256.0397 10365.3 1
267.0689 8407 1
269.0471 62364.4 8
271.0632 194766.6 25
281.0482 24269.3 3
282.0553 8028 1
295.0632 32315.7 4
297.0789 11938.6 1
//
