ACCESSION: MSBNK-LCSB-LU121904
RECORD_TITLE: AVE6324; 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 1219
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9013
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9012
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE6324
CH$NAME: [(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H35ClN4O7S
CH$EXACT_MASS: 642.1915
CH$SMILES: CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
CH$IUPAC: InChI=1S/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37)/t19-/m1/s1
CH$LINK: PUBCHEM
CID:53316384
CH$LINK: INCHIKEY
GJTKAAFWJZWEPS-LJQANCHMSA-N
CH$LINK: CHEMSPIDER
34246072
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 17.315 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 643.1988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7766250.75
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: splash10-0036-4910000000-273ee6b3ff800b0855af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.49
53.0386 C4H5+ 1 53.0386 1.27
55.0542 C4H7+ 1 55.0542 -0.17
56.0495 C3H6N+ 1 56.0495 -0.01
57.0699 C4H9+ 1 57.0699 0.93
58.0651 C3H8N+ 1 58.0651 -0.44
65.0386 C5H5+ 1 65.0386 0.37
67.0416 C4H5N+ 1 67.0417 -0.45
67.0542 C5H7+ 1 67.0542 -0.84
68.0495 C4H6N+ 1 68.0495 -0.24
68.9795 C3HS+ 1 68.9793 2.22
69.0572 C4H7N+ 1 69.0573 -1.35
69.0698 C5H9+ 1 69.0699 -0.62
70.0651 C4H8N+ 1 70.0651 -0.19
71.0729 C4H9N+ 1 71.073 -0.94
72.0807 C4H10N+ 1 72.0808 -0.81
72.9839 C3H2Cl+ 1 72.984 -1.26
78.9403 CClS+ 1 78.9404 -0.7
80.0132 C4H2NO+ 2 80.0131 1.08
80.0494 C5H6N+ 1 80.0495 -0.55
81.0572 C5H7N+ 1 81.0573 -0.96
82.0651 C5H8N+ 1 82.0651 -0.16
84.0808 C5H10N+ 1 84.0808 -0.1
86.0964 C5H12N+ 1 86.0964 0.13
90.0337 C6H4N+ 2 90.0338 -1.35
95.0603 C5H7N2+ 1 95.0604 -0.8
96.0809 C6H10N+ 2 96.0808 1.03
98.0965 C6H12N+ 2 98.0964 0.46
104.0494 C7H6N+ 2 104.0495 -0.77
108.0028 C6H4S+ 2 108.0028 -0.48
108.0446 C6H6NO+ 4 108.0444 1.75
108.0809 C7H10N+ 2 108.0808 0.9
110.0964 C7H12N+ 2 110.0964 0.06
112.1121 C7H14N+ 2 112.1121 -0.06
114.0338 C8H4N+ 3 114.0338 -0.27
116.0493 C8H6N+ 3 116.0495 -1.18
116.9559 C4H2ClS+ 1 116.956 -0.85
117.0572 C8H7N+ 3 117.0573 -0.55
119.0366 C7H5NO+ 4 119.0366 0.3
122.0964 C8H12N+ 3 122.0964 -0.62
124.1121 C8H14N+ 3 124.1121 0.25
126.1277 C8H16N+ 3 126.1277 -0.12
127.0865 C6H11N2O+ 3 127.0866 -0.67
127.123 C7H15N2+ 3 127.123 0.41
128.0494 C9H6N+ 4 128.0495 -0.86
129.0572 C9H7N+ 4 129.0573 -0.95
130.0652 C9H8N+ 4 130.0651 0.37
130.9716 C5H4ClS+ 1 130.9717 -0.4
132.0445 C8H6NO+ 6 132.0444 0.94
132.9508 C4H2ClOS+ 2 132.9509 -1.09
133.0284 C8H5O2+ 5 133.0284 0.19
134.0063 C7H4NS+ 2 134.0059 2.72
134.0601 C8H8NO+ 6 134.06 0.4
135.0138 C7H5NS+ 2 135.0137 0.23
137.1073 C8H13N2+ 4 137.1073 0.08
139.1229 C8H15N2+ 4 139.123 -0.32
140.0495 C10H6N+ 4 140.0495 0.21
141.1386 C8H17N2+ 4 141.1386 0.16
142.0288 C9H4NO+ 7 142.0287 0.2
142.0652 C10H8N+ 4 142.0651 0.46
142.9717 C6H4ClS+ 2 142.9717 -0.03
143.9673 C5H3ClNS+ 4 143.9669 2.45
144.0444 C9H6NO+ 7 144.0444 0.34
144.9509 C5H2ClOS+ 2 144.9509 -0.35
146.0599 C9H8NO+ 8 146.06 -0.66
150.0549 C8H8NO2+ 7 150.055 -0.3
153.1022 C8H13N2O+ 6 153.1022 -0.57
154.9718 C7H4ClS+ 2 154.9717 0.49
155.0603 C10H7N2+ 7 155.0604 -0.3
156.0442 C10H6NO+ 8 156.0444 -1.22
157.0521 C10H7NO+ 8 157.0522 -0.9
158.0601 C10H8NO+ 8 158.06 0.57
160.0392 C9H6NO2+ 8 160.0393 -0.67
161.0471 C9H7NO2+ 8 161.0471 0.01
162.001 C8H4NOS+ 6 162.0008 0.91
162.0547 C9H8NO2+ 9 162.055 -1.76
163.0087 C8H5NOS+ 6 163.0086 0.36
167.0607 C11H7N2+ 7 167.0604 1.76
167.1177 C9H15N2O+ 9 167.1179 -1.38
167.9671 C7H3ClNS+ 5 167.9669 0.96
168.0682 C11H8N2+ 7 168.0682 0.13
168.9511 C7H2ClOS+ 4 168.9509 0.74
169.0396 C10H5N2O+ 8 169.0396 -0.08
169.0508 C9H5N4+ 10 169.0509 -0.36
169.0762 C11H9N2+ 7 169.076 0.96
169.1336 C9H17N2O+ 8 169.1335 0.21
169.9825 C7H5ClNS+ 7 169.9826 -0.18
170.0348 C9H4N3O+ 9 170.0349 -0.76
170.9666 C7H4ClOS+ 4 170.9666 -0.04
171.0554 C10H7N2O+ 8 171.0553 0.58
172.0631 C10H8N2O+ 8 172.0631 -0.03
173.047 C10H7NO2+ 9 173.0471 -0.95
174.055 C10H8NO2+ 8 174.055 0.47
175.0264 C9H5NO3+ 8 175.0264 0.27
178.0496 C9H8NO3+ 9 178.0499 -1.4
183.0551 C11H7N2O+ 9 183.0553 -0.79
183.9743 C8H5ClOS+ 6 183.9744 -0.6
186.0423 C10H6N2O2+ 8 186.0424 -0.59
188.0342 C10H6NO3+ 10 188.0342 -0.03
189.0418 C10H7NO3+ 9 189.042 -1.14
190.0501 C7H11ClN2O2+ 9 190.0504 -1.11
195.0553 C12H7N2O+ 10 195.0553 0.12
195.962 C8H3ClNOS+ 7 195.9618 0.93
196.0634 C9H11ClN3+ 10 196.0636 -1.18
197.0707 C12H9N2O+ 10 197.0709 -1.08
197.9775 C8H5ClNOS+ 9 197.9775 -0.03
199.0501 C11H7N2O2+ 8 199.0502 -0.67
200.0579 C11H8N2O2+ 8 200.058 -0.79
202.0496 ClH15N4O4S+ 11 202.0497 -0.65
204.0528 C10H8N2O3+ 9 204.0529 -0.93
205.0371 C10H7NO4+ 11 205.037 0.46
205.076 C14H9N2+ 11 205.076 0.08
211.0502 C12H7N2O2+ 9 211.0502 0.03
213.0658 C12H9N2O2+ 9 213.0659 -0.34
215.0449 C11H7N2O3+ 9 215.0451 -0.96
215.9882 C8H7ClNO2S+ 10 215.9881 0.67
216.0289 ClH13N4O5S+ 11 216.029 -0.14
216.0664 C6H16O6S+ 12 216.0662 1.02
223.0508 C7H12ClN2O4+ 11 223.048 12.36
225.0661 C10H12ClN3O+ 10 225.0663 -0.96
226.0371 C12H6N2O3+ 9 226.0373 -0.96
226.0495 C2H15ClN4O4S+ 12 226.0497 -0.72
227.0454 C9H10ClN3O2+ 10 227.0456 -0.93
228.053 C12H8N2O3+ 10 228.0529 0.24
230.0039 C9H9ClNO2S+ 11 230.0037 0.73
230.0324 C11H6N2O4+ 11 230.0322 0.79
231.0402 C11H7N2O4+ 11 231.04 0.61
233.0708 C15H9N2O+ 12 233.0709 -0.57
239.0451 C13H7N2O3+ 10 239.0451 -0.21
243.04 C12H7N2O4+ 11 243.04 0.05
245.0709 C16H9N2O+ 13 245.0709 -0.27
247.0324 C15H7N2S+ 11 247.0324 -0.2
249.0482 C15H9N2S+ 12 249.0481 0.52
250.0559 C15H10N2S+ 12 250.0559 -0.19
261.0478 C16H9N2S+ 12 261.0481 -1.25
261.0658 C16H9N2O2+ 13 261.0659 -0.07
269.0056 C18H5OS+ 14 269.0056 0.19
276.0352 C16H8N2OS+ 11 276.0352 0.16
277.0432 C16H9N2OS+ 10 277.043 0.57
277.0606 C16H9N2O3+ 13 277.0608 -0.63
278.0507 C16H10N2OS+ 11 278.0508 -0.57
278.0686 C16H10N2O3+ 14 278.0686 -0.01
279.0341 C14H7N4OS+ 14 279.0335 2.26
289.061 C17H9N2O3+ 15 289.0608 0.72
293.038 C16H9N2O2S+ 14 293.0379 0.36
304.0292 C19H9ClO2+ 13 304.0286 2.09
305.0378 C17H9N2O2S+ 14 305.0379 -0.51
306.0453 C17H10N2O2S+ 14 306.0457 -1.44
311.0043 C16H8ClN2OS+ 13 311.004 0.93
313.0194 C19H7NO2S+ 13 313.0192 0.65
314.0036 C16H9ClNO2S+ 18 314.0037 -0.34
321.0328 C17H9N2O3S+ 16 321.0328 0.01
322.0406 C17H10N2O3S+ 16 322.0407 -0.22
336.0203 C14H11ClN3O3S+ 18 336.0204 -0.4
340.0067 C17H9ClN2O2S+ 18 340.0068 -0.3
341.9986 C17H9ClNO3S+ 19 341.9986 -0.08
357.0093 C17H10ClN2O3S+ 17 357.0095 -0.66
366.009 C21H6N2O3S+ 17 366.0094 -0.88
366.9952 C26H4ClO+ 16 366.9945 1.74
370.0405 C21H10N2O3S+ 18 370.0407 -0.42
371.9965 C17H9ClN2O4S+ 18 371.9966 -0.36
382.9878 C24H2ClN3O+ 16 382.9881 -0.82
384.0204 C18H11ClN3O3S+ 19 384.0204 -0.04
422.0361 C21H13ClN3O3S+ 20 422.0361 0.14
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
53.0022 12034.5 5
53.0386 9856.5 4
55.0542 293937.2 139
56.0495 770094.1 366
57.0699 26708.3 12
58.0651 105857.9 50
65.0386 16680.6 7
67.0416 21733.6 10
67.0542 125487.5 59
68.0495 13182.7 6
68.9795 3568.9 1
69.0572 6470.5 3
69.0698 68345.9 32
70.0651 93245.6 44
71.0729 5671.8 2
72.0807 124860.4 59
72.9839 76900 36
78.9403 14114 6
80.0132 15254.1 7
80.0494 45230.6 21
81.0572 3712.4 1
82.0651 631918.9 300
84.0808 1493459.9 710
86.0964 11680.2 5
90.0337 3637.4 1
95.0603 5771.1 2
96.0809 5858.5 2
98.0965 46240.4 21
104.0494 8315.2 3
108.0028 14485.1 6
108.0446 4962.5 2
108.0809 10960.4 5
110.0964 209522.5 99
112.1121 18880.8 8
114.0338 18447.1 8
116.0493 9375.4 4
116.9559 21831.6 10
117.0572 7489.7 3
119.0366 5215.2 2
122.0964 34264.9 16
124.1121 704349.8 334
126.1277 1363416 648
127.0865 56605.3 26
127.123 8678 4
128.0494 11059.8 5
129.0572 44003.3 20
130.0652 27252.7 12
130.9716 14348.3 6
132.0445 16431.2 7
132.9508 21315.4 10
133.0284 14334.8 6
134.0063 5613.6 2
134.0601 18592 8
135.0138 30027 14
137.1073 14947.3 7
139.1229 6636.7 3
140.0495 16746.6 7
141.1386 7282.9 3
142.0288 46546.4 22
142.0652 7421.5 3
142.9717 489705.3 232
143.9673 4895.3 2
144.0444 62315.1 29
144.9509 2100774.5 999
146.0599 3597.1 1
150.0549 10820.8 5
153.1022 10337.4 4
154.9718 5229.7 2
155.0603 9938.4 4
156.0442 11133.5 5
157.0521 34249.2 16
158.0601 11190.3 5
160.0392 15289.3 7
161.0471 119557 56
162.001 16166.8 7
162.0547 4806.5 2
163.0087 22801.7 10
167.0607 17644.1 8
167.1177 4200.6 1
167.9671 19669.5 9
168.0682 12285 5
168.9511 11636.6 5
169.0396 48925 23
169.0508 4059.6 1
169.0762 7988.9 3
169.1336 51360.3 24
169.9825 343635.8 163
170.0348 29449.6 14
170.9666 26621.6 12
171.0554 12112.3 5
172.0631 26213.1 12
173.047 10658.3 5
174.055 29740.7 14
175.0264 24486.8 11
178.0496 6524 3
183.0551 9487.5 4
183.9743 4062.9 1
186.0423 12354 5
188.0342 839058.9 399
189.0418 20506.1 9
190.0501 5748.2 2
195.0553 55471.9 26
195.962 12635.8 6
196.0634 6550.6 3
197.0707 7394.5 3
197.9775 732405.6 348
199.0501 40786.4 19
200.0579 14962.8 7
202.0496 32132.2 15
204.0528 44067.2 20
205.0371 13754.1 6
205.076 13330.5 6
211.0502 9847.9 4
213.0658 21723.4 10
215.0449 47506.5 22
215.9882 13453.5 6
216.0289 39012.3 18
216.0664 11179.8 5
223.0508 66370.5 31
225.0661 8024.8 3
226.0371 10221.1 4
226.0495 4605.1 2
227.0454 7996.9 3
228.053 4849.4 2
230.0039 28260.5 13
230.0324 33243.4 15
231.0402 4347.5 2
233.0708 14920.4 7
239.0451 51618.2 24
243.04 143855.2 68
245.0709 6531.5 3
247.0324 4409.4 2
249.0482 40139.4 19
250.0559 24884.9 11
261.0478 22432.5 10
261.0658 13184.8 6
269.0056 4452.6 2
276.0352 31366.6 14
277.0432 112636.7 53
277.0606 13979.8 6
278.0507 24256.2 11
278.0686 48873.1 23
279.0341 7044.4 3
289.061 5575.6 2
293.038 20516.1 9
304.0292 9703 4
305.0378 83295.4 39
306.0453 37231.4 17
311.0043 34842.5 16
313.0194 18606.8 8
314.0036 50673.5 24
321.0328 162217.9 77
322.0406 55765.4 26
336.0203 14384.4 6
340.0067 46529 22
341.9986 5679.4 2
357.0093 69478.5 33
366.009 3928.8 1
366.9952 6328.2 3
370.0405 8569 4
371.9965 68125.8 32
382.9878 7286 3
384.0204 57096.9 27
422.0361 4762.8 2
//
