ACCESSION: MSBNK-LCSB-LU121905
RECORD_TITLE: AVE6324; 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 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 8995
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8993
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 10228647.84375
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: splash10-000x-5910000000-29a9d751c2a1c165da9f
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 0.62
53.9974 C2NO+ 1 53.9974 0.14
54.0339 C3H4N+ 1 54.0338 1.82
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.2
57.0699 C4H9+ 1 57.0699 0.39
57.9872 C2H2S+ 1 57.9872 0.73
58.0651 C3H8N+ 1 58.0651 -0.11
63.023 C5H3+ 1 63.0229 0.78
65.0386 C5H5+ 1 65.0386 0.25
67.0416 C4H5N+ 1 67.0417 -0.11
67.0542 C5H7+ 1 67.0542 -0.38
68.0494 C4H6N+ 1 68.0495 -0.46
68.9793 C3HS+ 1 68.9793 -0.21
69.0572 C4H7N+ 1 69.0573 -1.8
69.0699 C5H9+ 1 69.0699 0.26
69.9871 C3H2S+ 1 69.9872 -0.48
70.0651 C4H8N+ 1 70.0651 -0.52
70.9948 C3H3S+ 1 70.995 -2.61
71.0729 C4H9N+ 1 71.073 -0.61
72.0807 C4H10N+ 1 72.0808 -0.39
72.9839 C3H2Cl+ 1 72.984 -0.42
77.0387 C6H5+ 1 77.0386 1.46
78.0463 C6H6+ 1 78.0464 -1.62
78.9404 CClS+ 1 78.9404 -0.31
79.0542 C6H7+ 1 79.0542 -0.86
80.0131 C4H2NO+ 2 80.0131 -0.16
80.0495 C5H6N+ 1 80.0495 0.02
81.0698 C6H9+ 1 81.0699 -0.81
82.0651 C5H8N+ 1 82.0651 0.03
84.0808 C5H10N+ 1 84.0808 0.26
86.0964 C5H12N+ 1 86.0964 0.13
89.0385 C7H5+ 1 89.0386 -0.47
90.0338 C6H4N+ 2 90.0338 -0.41
91.0419 C6H5N+ 2 91.0417 2.29
91.0543 C7H7+ 1 91.0542 1.01
92.0256 C6H4O+ 3 92.0257 -0.46
92.0493 C6H6N+ 2 92.0495 -2.1
94.0651 C6H8N+ 2 94.0651 -0.39
95.0493 C6H7O+ 2 95.0491 1.72
95.0604 C5H7N2+ 1 95.0604 0
96.0442 C5H6NO+ 3 96.0444 -1.82
96.0808 C6H10N+ 2 96.0808 -0.08
98.0964 C6H12N+ 2 98.0964 -0.47
98.99 C4H3OS+ 3 98.9899 0.69
98.9996 C5H4Cl+ 2 98.9996 0.35
102.0464 C8H6+ 2 102.0464 0.23
103.0544 C8H7+ 2 103.0542 1.23
104.0495 C7H6N+ 2 104.0495 0.04
104.9559 C3H2ClS+ 1 104.956 -0.92
108.0028 C6H4S+ 2 108.0028 0.08
108.0444 C6H6NO+ 4 108.0444 -0.22
108.0808 C7H10N+ 2 108.0808 0.55
109.0887 C7H11N+ 2 109.0886 0.58
110.0965 C7H12N+ 2 110.0964 0.41
112.1121 C7H14N+ 2 112.1121 -0.2
114.0339 C8H4N+ 3 114.0338 0.47
115.0417 C8H5N+ 3 115.0417 0.43
115.0542 C9H7+ 3 115.0542 0.08
116.0494 C8H6N+ 3 116.0495 -1.05
116.956 C4H2ClS+ 1 116.956 -0.33
117.0573 C8H7N+ 3 117.0573 -0.09
119.0366 C7H5NO+ 4 119.0366 -0.02
121.0105 C7H5S+ 2 121.0106 -0.87
122.0964 C8H12N+ 3 122.0964 -0.62
124.1121 C8H14N+ 3 124.1121 0.44
126.1278 C8H16N+ 3 126.1277 0.24
127.0866 C6H11N2O+ 4 127.0866 0.17
127.1229 C7H15N2+ 3 127.123 -0.43
128.0494 C9H6N+ 4 128.0495 -0.27
129.0449 C8H5N2+ 4 129.0447 1.08
129.0574 C9H7N+ 4 129.0573 0.47
130.0286 C8H4NO+ 5 130.0287 -0.74
130.0652 C9H8N+ 4 130.0651 0.49
130.9717 C5H4ClS+ 1 130.9717 -0.17
132.0444 C8H6NO+ 5 132.0444 0.25
132.9509 C4H2ClOS+ 2 132.9509 0.06
132.9979 C7H3NS+ 2 132.9981 -1.18
133.0284 C8H5O2+ 5 133.0284 0.08
134.006 C7H4NS+ 2 134.0059 0.55
134.0599 C8H8NO+ 5 134.06 -0.85
135.0137 C7H5NS+ 2 135.0137 -0.33
136.0216 C7H6NS+ 2 136.0215 0.48
137.1072 C8H13N2+ 4 137.1073 -0.81
139.1229 C8H15N2+ 4 139.123 -0.65
140.0495 C10H6N+ 4 140.0495 0.21
141.0574 C10H7N+ 4 141.0573 0.99
142.0288 C9H4NO+ 7 142.0287 0.42
142.0652 C10H8N+ 4 142.0651 0.46
142.9718 C6H4ClS+ 2 142.9717 0.61
143.0365 C9H5NO+ 7 143.0366 -0.31
143.967 C5H3ClNS+ 3 143.9669 0.22
144.0446 C9H6NO+ 7 144.0444 1.19
144.0553 C8H6N3+ 6 144.0556 -2.22
144.9509 C5H2ClOS+ 2 144.9509 -0.04
150.0548 C8H8NO2+ 7 150.055 -1.12
152.0163 C7H6NOS+ 5 152.0165 -0.93
153.1021 C8H13N2O+ 6 153.1022 -1.07
154.0523 C10H6N2+ 7 154.0525 -1.61
154.0651 C11H8N+ 6 154.0651 -0.34
154.9719 C7H4ClS+ 3 154.9717 1.57
155.0603 C10H7N2+ 7 155.0604 -0.69
156.0445 C10H6NO+ 8 156.0444 0.74
157.0523 C10H7NO+ 8 157.0522 0.27
158.0602 C10H8NO+ 8 158.06 0.86
160.0394 C9H6NO2+ 8 160.0393 0.37
161.0471 C9H7NO2+ 8 161.0471 0.01
162.0008 C8H4NOS+ 5 162.0008 0.16
162.0184 C8H4NO3+ 7 162.0186 -1.33
162.0548 C9H8NO2+ 8 162.055 -0.82
163.0086 C8H5NOS+ 5 163.0086 -0.1
165.0446 C11H5N2+ 7 165.0447 -0.66
166.0525 C11H6N2+ 7 166.0525 -0.09
167.0607 C11H7N2+ 7 167.0604 1.67
167.073 C12H9N+ 8 167.073 0.37
167.1178 C9H15N2O+ 8 167.1179 -0.83
167.9671 C7H3ClNS+ 5 167.9669 1.05
168.0683 C11H8N2+ 7 168.0682 0.49
168.951 C7H2ClOS+ 4 168.9509 0.2
169.0396 C10H5N2O+ 8 169.0396 -0.35
169.0507 C9H5N4+ 11 169.0509 -1
169.0761 C11H9N2+ 7 169.076 0.32
169.1335 C9H17N2O+ 8 169.1335 -0.06
169.9826 C7H5ClNS+ 7 169.9826 0.09
170.0349 C9H4N3O+ 10 170.0349 0.23
170.9667 C7H4ClOS+ 4 170.9666 0.4
171.0551 C10H7N2O+ 9 171.0553 -0.85
172.0395 C10H6NO2+ 8 172.0393 0.89
172.0631 C10H8N2O+ 8 172.0631 0.15
173.0469 C10H7NO2+ 9 173.0471 -1.04
174.0551 C10H8NO2+ 8 174.055 0.56
175.0265 C9H5NO3+ 9 175.0264 0.53
177.0419 C9H7NO3+ 9 177.042 -1.08
178.0496 C9H8NO3+ 9 178.0499 -1.4
183.0552 C11H7N2O+ 9 183.0553 -0.37
183.9745 C8H5ClOS+ 6 183.9744 0.23
184.0393 C11H6NO2+ 10 184.0393 -0.07
186.0424 C10H6N2O2+ 8 186.0424 0.06
187.0501 C10H7N2O2+ 8 187.0502 -0.65
188.0343 C10H6NO3+ 10 188.0342 0.38
189.0421 C10H7NO3+ 10 189.042 0.56
190.0652 C14H8N+ 9 190.0651 0.51
193.0384 ClH16NO6S+ 11 193.0381 1.61
195.0553 C12H7N2O+ 10 195.0553 -0.04
195.962 C8H3ClNOS+ 7 195.9618 0.62
197.9776 C8H5ClNOS+ 9 197.9775 0.35
200.0579 C11H8N2O2+ 8 200.058 -0.64
202.0498 ClH15N4O4S+ 11 202.0497 0.41
203.0602 C14H7N2+ 11 203.0604 -0.88
204.0528 C10H8N2O3+ 9 204.0529 -0.48
205.0372 C10H7NO4+ 11 205.037 1.13
205.0761 C14H9N2+ 11 205.076 0.52
206.0837 C14H10N2+ 11 206.0838 -0.56
210.0369 C13H8NS+ 10 210.0372 -1.41
211.0503 C12H7N2O2+ 9 211.0502 0.25
213.0657 C12H9N2O2+ 10 213.0659 -0.77
214.0499 C12H8NO3+ 11 214.0499 0.35
215.0452 C11H7N2O3+ 9 215.0451 0.32
215.0601 C15H7N2+ 12 215.0604 -1.09
215.9881 C8H7ClNO2S+ 9 215.9881 0.25
216.068 C15H8N2+ 12 216.0682 -0.91
217.0762 C15H9N2+ 12 217.076 0.74
222.0371 C14H8NS+ 11 222.0372 -0.4
223.0488 C7H12ClN2O4+ 11 223.048 3.74
226.0371 C12H6N2O3+ 9 226.0373 -1.03
226.0495 C2H15ClN4O4S+ 12 226.0497 -1.06
228.0532 C12H8N2O3+ 10 228.0529 1.04
230.0322 C11H6N2O4+ 11 230.0322 -0.07
231.0397 C11H7N2O4+ 10 231.04 -1.24
232.063 C15H8N2O+ 12 232.0631 -0.53
233.0711 C15H9N2O+ 13 233.0709 0.67
239.0452 C13H7N2O3+ 10 239.0451 0.49
243.0402 C12H7N2O4+ 11 243.04 0.74
245.0712 C16H9N2O+ 14 245.0709 0.98
247.0324 C15H7N2S+ 12 247.0324 -0.07
248.0402 C15H8N2S+ 11 248.0403 -0.48
249.048 C15H9N2S+ 11 249.0481 -0.39
250.0559 C15H10N2S+ 12 250.0559 -0.19
259.0325 C16H7N2S+ 12 259.0324 0.23
260.0404 C16H8N2S+ 12 260.0403 0.43
261.0481 C16H9N2S+ 12 261.0481 -0.08
261.0656 C16H9N2O2+ 13 261.0659 -0.89
269.0054 C18H5OS+ 15 269.0056 -0.6
270.0132 C18H6OS+ 15 270.0134 -0.53
275.0273 C16H7N2OS+ 11 275.0274 -0.24
276.0354 C16H8N2OS+ 10 276.0352 0.61
277.0429 C16H9N2OS+ 11 277.043 -0.32
277.0608 C16H9N2O3+ 14 277.0608 0.14
278.0684 C16H10N2O3+ 13 278.0686 -0.56
279.0332 C14H7N4OS+ 14 279.0335 -1.03
289.0608 C17H9N2O3+ 14 289.0608 -0.02
293.0379 C16H9N2O2S+ 14 293.0379 -0.16
305.038 C17H9N2O2S+ 14 305.0379 0.29
306.0453 C17H10N2O2S+ 14 306.0457 -1.44
311.004 C16H8ClN2OS+ 13 311.004 -0.05
321.0329 C17H9N2O3S+ 16 321.0328 0.29
338.9992 C17H8ClN2O2S+ 17 338.999 0.72
340.0068 C17H9ClN2O2S+ 17 340.0068 0.06
341.0147 C17H10ClN2O2S+ 18 341.0146 0.29
344.0027 C24H5ClO+ 16 344.0023 1.16
349.0271 C24H3N3O+ 18 349.0271 0.01
371.9969 C17H9ClN2O4S+ 18 371.9966 0.79
382.988 C24H2ClN3O+ 16 382.9881 -0.26
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
53.0022 24871.7 11
53.0386 22341.9 9
53.9974 3859 1
54.0339 3782.7 1
55.0542 490022.8 218
56.0495 950964.3 424
57.0699 31827.6 14
57.9872 5741.7 2
58.0651 97378.3 43
63.023 5051.2 2
65.0386 42470.4 18
67.0416 51760.2 23
67.0542 156442.4 69
68.0494 20474.6 9
68.9793 10008.6 4
69.0572 12605.7 5
69.0699 38801 17
69.9871 7920.4 3
70.0651 89453.5 39
70.9948 3864.4 1
71.0729 3670.4 1
72.0807 85795 38
72.9839 381760.7 170
77.0387 3086 1
78.0463 3564.5 1
78.9404 49974.3 22
79.0542 6472.6 2
80.0131 32088.8 14
80.0495 86096.7 38
81.0698 9531.7 4
82.0651 800924.7 357
84.0808 1035200.6 461
86.0964 6326.5 2
89.0385 12402.3 5
90.0338 7253.4 3
91.0419 6638.2 2
91.0543 3949.9 1
92.0256 6773.6 3
92.0493 4362 1
94.0651 4316.1 1
95.0493 4242.2 1
95.0604 6360.7 2
96.0442 3082.9 1
96.0808 8438.6 3
98.0964 33145.7 14
98.99 8316.1 3
98.9996 9302.5 4
102.0464 11978.7 5
103.0544 5886.2 2
104.0495 45166.7 20
104.9559 3427.4 1
108.0028 80699.1 36
108.0444 18302.4 8
108.0808 17663.6 7
109.0887 6963.8 3
110.0965 206254 92
112.1121 14730.9 6
114.0339 109597.4 48
115.0417 6498.5 2
115.0542 9816.7 4
116.0494 28735.2 12
116.956 88254 39
117.0573 9338.5 4
119.0366 8180.5 3
121.0105 2946.9 1
122.0964 17534 7
124.1121 283851.4 126
126.1278 401454.4 179
127.0866 23032.4 10
127.1229 4061.5 1
128.0494 27977.2 12
129.0449 6973.8 3
129.0574 54661.1 24
130.0286 14792.3 6
130.0652 39762.6 17
130.9717 16768.1 7
132.0444 59824.9 26
132.9509 49539.3 22
132.9979 24787.8 11
133.0284 86432 38
134.006 31322.2 13
134.0599 33513.4 14
135.0137 123799.2 55
136.0216 4015.1 1
137.1072 9390.7 4
139.1229 4348.4 1
140.0495 69540.3 31
141.0574 6500.6 2
142.0288 145652.7 64
142.0652 7735.5 3
142.9718 659148.1 294
143.0365 43390.3 19
143.967 4226.2 1
144.0446 40333.3 17
144.0553 17761.4 7
144.9509 2239050.2 999
150.0548 15196.9 6
152.0163 10896.5 4
153.1021 12872.6 5
154.0523 6439.8 2
154.0651 12031 5
154.9719 6987.6 3
155.0603 22621.7 10
156.0445 29016.8 12
157.0523 19089.5 8
158.0602 15279.3 6
160.0394 33903.1 15
161.0471 135301.8 60
162.0008 22792.8 10
162.0184 4269.8 1
162.0548 7006.4 3
163.0086 30939.8 13
165.0446 12390.9 5
166.0525 8683.5 3
167.0607 30989 13
167.073 6752.3 3
167.1178 4027.2 1
167.9671 24910.8 11
168.0683 19096.4 8
168.951 16996.8 7
169.0396 26244.4 11
169.0507 16701.7 7
169.0761 12271.8 5
169.1335 11557.8 5
169.9826 410023 182
170.0349 45953.6 20
170.9667 53738.6 23
171.0551 13090 5
172.0395 11877.3 5
172.0631 13430.4 5
173.0469 5017.7 2
174.0551 27587.6 12
175.0265 54695.4 24
177.0419 7592 3
178.0496 28548.8 12
183.0552 17663.9 7
183.9745 4373.2 1
184.0393 10899.4 4
186.0424 18040 8
187.0501 8292.3 3
188.0343 551709.1 246
189.0421 12756.2 5
190.0652 6168 2
193.0384 12756.3 5
195.0553 41556.4 18
195.962 10668.5 4
197.9776 301035.9 134
200.0579 10255.1 4
202.0498 23717.2 10
203.0602 5969.5 2
204.0528 23699 10
205.0372 21926.6 9
205.0761 53131.8 23
206.0837 9153.5 4
210.0369 6537.1 2
211.0503 16320.4 7
213.0657 12783.3 5
214.0499 16336.6 7
215.0452 47012.8 20
215.0601 3503.9 1
215.9881 9502 4
216.068 27911.1 12
217.0762 14070.7 6
222.0371 31634.5 14
223.0488 16438.8 7
226.0371 9789.3 4
226.0495 4220.7 1
228.0532 6431 2
230.0322 34223.5 15
231.0397 3782.3 1
232.063 10085.9 4
233.0711 39495.2 17
239.0452 23864.9 10
243.0402 27390.4 12
245.0712 15226.2 6
247.0324 22788.8 10
248.0402 69622.8 31
249.048 77087.6 34
250.0559 22209.3 9
259.0325 11745.8 5
260.0404 11328.2 5
261.0481 56581.8 25
261.0656 13649.8 6
269.0054 7017.1 3
270.0132 6896.6 3
275.0273 21005.1 9
276.0354 36783.7 16
277.0429 123560.7 55
277.0608 31427.4 14
278.0684 68666.2 30
279.0332 8294 3
289.0608 14981.6 6
293.0379 28644.7 12
305.038 65147.9 29
306.0453 10380.6 4
311.004 35681.2 15
321.0329 147642.5 65
338.9992 12720.3 5
340.0068 11694.1 5
341.0147 3929.8 1
344.0027 16007.5 7
349.0271 24013.2 10
371.9969 4540.6 2
382.988 7313.4 3
//
