ACCESSION: MSBNK-LCSB-LU121906
RECORD_TITLE: AVE6324; 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 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 8993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8991
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 8399112.5
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: splash10-0536-7910000000-328461c09cfbdd7887cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.27
53.0386 C4H5+ 1 53.0386 0.76
53.9974 C2NO+ 1 53.9974 -0.78
54.0339 C3H4N+ 1 54.0338 0.76
55.0543 C4H7+ 1 55.0542 0.73
56.0495 C3H6N+ 1 56.0495 0.6
57.0699 C4H9+ 1 57.0699 -0.41
57.9872 C2H2S+ 1 57.9872 -0.06
58.0651 C3H8N+ 1 58.0651 0.09
63.0229 C5H3+ 1 63.0229 -0.07
65.0386 C5H5+ 1 65.0386 0.61
67.0417 C4H5N+ 1 67.0417 0.23
67.0542 C5H7+ 1 67.0542 0.3
68.0494 C4H6N+ 1 68.0495 -1.03
68.9793 C3HS+ 1 68.9793 -0.1
69.0572 C4H7N+ 1 69.0573 -0.8
69.0699 C5H9+ 1 69.0699 0.71
69.9872 C3H2S+ 1 69.9872 -0.26
70.0651 C4H8N+ 1 70.0651 0.24
70.9949 C3H3S+ 1 70.995 -1.43
71.0728 C4H9N+ 1 71.073 -1.9
72.0808 C4H10N+ 1 72.0808 0.14
72.9839 C3H2Cl+ 1 72.984 -0.21
77.0383 C6H5+ 1 77.0386 -3.3
78.0463 C6H6+ 1 78.0464 -1.33
78.9404 CClS+ 1 78.9404 -0.02
79.0542 C6H7+ 1 79.0542 -0.86
80.0131 C4H2NO+ 2 80.0131 -0.44
80.0495 C5H6N+ 1 80.0495 0.21
81.0575 C5H7N+ 1 81.0573 2.24
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.4
84.0808 C5H10N+ 1 84.0808 0.62
89.0385 C7H5+ 1 89.0386 -0.38
90.0339 C6H4N+ 2 90.0338 0.43
91.0419 C6H5N+ 2 91.0417 2.21
91.0543 C7H7+ 1 91.0542 0.67
92.0256 C6H4O+ 3 92.0257 -0.79
92.0496 C6H6N+ 2 92.0495 1.3
94.0652 C6H8N+ 2 94.0651 0.5
95.0492 C6H7O+ 3 95.0491 0.83
95.0604 C5H7N2+ 1 95.0604 0.32
96.0443 C5H6NO+ 3 96.0444 -0.86
96.081 C6H10N+ 2 96.0808 1.99
98.0963 C6H12N+ 2 98.0964 -0.86
98.9899 C4H3OS+ 3 98.9899 0.07
98.9996 C5H4Cl+ 2 98.9996 0.35
102.0465 C8H6+ 2 102.0464 0.68
103.0542 C8H7+ 2 103.0542 -0.25
104.0495 C7H6N+ 2 104.0495 0.26
104.9561 C3H2ClS+ 1 104.956 0.47
108.0029 C6H4S+ 2 108.0028 0.51
108.0445 C6H6NO+ 4 108.0444 0.91
108.0807 C7H10N+ 2 108.0808 -0.37
110.0965 C7H12N+ 2 110.0964 0.55
112.112 C7H14N+ 2 112.1121 -0.33
114.0339 C8H4N+ 3 114.0338 0.74
115.0417 C8H5N+ 3 115.0417 0.7
115.0542 C9H7+ 3 115.0542 -0.65
116.0494 C8H6N+ 3 116.0495 -0.33
116.956 C4H2ClS+ 1 116.956 0
117.0572 C8H7N+ 3 117.0573 -1.07
119.0365 C7H5NO+ 4 119.0366 -0.34
121.0108 C7H5S+ 2 121.0106 1.21
124.1122 C8H14N+ 3 124.1121 0.93
126.1278 C8H16N+ 3 126.1277 0.66
127.0864 C6H11N2O+ 3 127.0866 -1.57
128.0495 C9H6N+ 4 128.0495 0.45
129.0448 C8H5N2+ 4 129.0447 0.25
129.0573 C9H7N+ 4 129.0573 0.23
130.0287 C8H4NO+ 5 130.0287 -0.15
130.0653 C9H8N+ 4 130.0651 1.08
130.9717 C5H4ClS+ 1 130.9717 0.06
132.0444 C8H6NO+ 5 132.0444 0.36
132.951 C4H2ClOS+ 2 132.9509 0.29
132.9982 C7H3NS+ 2 132.9981 1.22
133.0285 C8H5O2+ 6 133.0284 0.65
134.006 C7H4NS+ 2 134.0059 0.44
134.06 C8H8NO+ 5 134.06 -0.06
135.0138 C7H5NS+ 2 135.0137 0.46
136.0214 C7H6NS+ 2 136.0215 -1.1
140.0495 C10H6N+ 4 140.0495 0.43
141.0572 C10H7N+ 5 141.0573 -0.96
142.0288 C9H4NO+ 7 142.0287 0.74
142.9718 C6H4ClS+ 2 142.9717 0.71
143.0367 C9H5NO+ 7 143.0366 0.65
143.967 C5H3ClNS+ 3 143.9669 0.54
144.0445 C9H6NO+ 7 144.0444 0.66
144.0555 C8H6N3+ 6 144.0556 -0.84
144.951 C5H2ClOS+ 2 144.9509 0.28
146.0601 C9H8NO+ 7 146.06 0.49
150.0551 C8H8NO2+ 6 150.055 0.81
152.0164 C7H6NOS+ 5 152.0165 -0.52
153.1023 C8H13N2O+ 5 153.1022 0.72
154.0524 C10H6N2+ 7 154.0525 -0.82
154.0651 C11H8N+ 6 154.0651 -0.34
154.9718 C7H4ClS+ 2 154.9717 0.98
155.0604 C10H7N2+ 7 155.0604 -0.01
156.0445 C10H6NO+ 8 156.0444 0.74
157.0521 C10H7NO+ 8 157.0522 -1
158.0601 C10H8NO+ 8 158.06 0.09
161.0471 C9H7NO2+ 8 161.0471 -0.08
162.001 C8H4NOS+ 6 162.0008 0.91
162.0186 C8H4NO3+ 7 162.0186 0.27
163.0088 C8H5NOS+ 6 163.0086 0.93
165.045 C11H5N2+ 7 165.0447 1.65
166.0526 C11H6N2+ 7 166.0525 0.19
167.0605 C11H7N2+ 7 167.0604 0.48
167.0732 C12H9N+ 8 167.073 1.28
167.9673 C7H3ClNS+ 5 167.9669 2.51
168.0685 C11H8N2+ 7 168.0682 1.85
168.9507 C7H2ClOS+ 3 168.9509 -1.61
169.0397 C10H5N2O+ 8 169.0396 0.65
169.0509 C9H5N4+ 11 169.0509 0.09
169.076 C11H9N2+ 7 169.076 -0.13
169.9826 C7H5ClNS+ 7 169.9826 0.36
170.035 C9H4N3O+ 10 170.0349 0.5
170.9666 C7H4ClOS+ 4 170.9666 0.05
171.0551 C10H7N2O+ 9 171.0553 -1.11
172.0393 C10H6NO2+ 8 172.0393 -0.17
174.055 C10H8NO2+ 8 174.055 0.03
175.0265 C9H5NO3+ 9 175.0264 0.79
177.042 C9H7NO3+ 9 177.042 -0.31
178.05 C9H8NO3+ 9 178.0499 1
183.0553 C11H7N2O+ 9 183.0553 0.13
184.0393 C11H6NO2+ 10 184.0393 0.18
186.0424 C10H6N2O2+ 8 186.0424 0.23
188.0344 C10H6NO3+ 9 188.0342 0.94
189.042 C10H7NO3+ 10 189.042 -0.25
190.0504 C7H11ClN2O2+ 10 190.0504 0.18
190.0652 C14H8N+ 9 190.0651 0.19
193.0379 ClH16NO6S+ 11 193.0381 -1.08
195.0553 C12H7N2O+ 10 195.0553 -0.04
195.9621 C8H3ClNOS+ 6 195.9618 1.55
197.9777 C8H5ClNOS+ 9 197.9775 1.05
199.0504 C11H7N2O2+ 8 199.0502 0.79
203.0606 C14H7N2+ 10 203.0604 1.23
205.0367 C10H7NO4+ 10 205.037 -1.1
205.0761 C14H9N2+ 11 205.076 0.52
206.0836 C14H10N2+ 12 206.0838 -1.23
210.0373 C13H8NS+ 10 210.0372 0.48
214.0501 C12H8NO3+ 12 214.0499 0.99
215.0451 C11H7N2O3+ 9 215.0451 0.04
215.0603 C15H7N2+ 11 215.0604 -0.38
215.9883 C8H7ClNO2S+ 10 215.9881 1.31
216.0684 C15H8N2+ 12 216.0682 0.85
217.0763 C15H9N2+ 12 217.076 1.44
222.037 C14H8NS+ 11 222.0372 -0.74
230.0323 C11H6N2O4+ 11 230.0322 0.19
232.0633 C15H8N2O+ 12 232.0631 0.98
233.0711 C15H9N2O+ 13 233.0709 0.48
247.0324 C15H7N2S+ 11 247.0324 -0.2
248.0404 C15H8N2S+ 12 248.0403 0.5
249.048 C15H9N2S+ 11 249.0481 -0.52
250.0554 C15H10N2S+ 12 250.0559 -1.9
259.0325 C16H7N2S+ 12 259.0324 0.35
260.0402 C16H8N2S+ 12 260.0403 -0.39
261.048 C16H9N2S+ 13 261.0481 -0.55
270.0132 C18H6OS+ 14 270.0134 -0.87
275.0272 C16H7N2OS+ 11 275.0274 -0.68
276.0354 C16H8N2OS+ 11 276.0352 0.72
277.0428 C16H9N2OS+ 11 277.043 -0.87
277.0607 C16H9N2O3+ 14 277.0608 -0.08
278.0685 C16H10N2O3+ 14 278.0686 -0.34
293.0381 C16H9N2O2S+ 14 293.0379 0.68
304.0289 C19H9ClO2+ 14 304.0286 1.28
305.0384 C14H12ClN3OS+ 14 305.0384 -0.11
311.004 C16H8ClN2OS+ 13 311.004 -0.05
344.0028 C24H5ClO+ 16 344.0023 1.25
349.0269 C24H3N3O+ 18 349.0271 -0.6
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0022 29982 20
53.0386 29880.9 20
53.9974 4012.3 2
54.0339 9716.2 6
55.0543 566572 384
56.0495 887320.6 602
57.0699 23811.1 16
57.9872 9853.2 6
58.0651 54637.2 37
63.0229 14125.1 9
65.0386 39173 26
67.0417 69671.2 47
67.0542 116853.9 79
68.0494 20558.9 13
68.9793 22080.7 14
69.0572 15674.2 10
69.0699 22404 15
69.9872 11547.8 7
70.0651 65920.8 44
70.9949 7934.4 5
71.0728 4950.9 3
72.0808 39447 26
72.9839 930716.1 632
77.0383 3299 2
78.0463 5996.3 4
78.9404 80295 54
79.0542 6107.7 4
80.0131 22650.9 15
80.0495 99505.8 67
81.0575 5516.1 3
81.0699 9210 6
82.0652 638142.6 433
84.0808 495214.6 336
89.0385 48327.2 32
90.0339 15919.8 10
91.0419 18096.7 12
91.0543 6707.5 4
92.0256 8131.3 5
92.0496 6504 4
94.0652 8348.9 5
95.0492 16163.3 10
95.0604 11927 8
96.0443 8889.9 6
96.081 5017.3 3
98.0963 11241 7
98.9899 7457.5 5
98.9996 42697.6 28
102.0465 38104.2 25
103.0542 10498.7 7
104.0495 65839.6 44
104.9561 9105.2 6
108.0029 229618.4 155
108.0445 19581.8 13
108.0807 15084.4 10
110.0965 129543.2 87
112.112 8194.7 5
114.0339 219594.4 149
115.0417 24987.5 16
115.0542 22495.1 15
116.0494 40449.3 27
116.956 130478 88
117.0572 11286.5 7
119.0365 11225.3 7
121.0108 9513.9 6
124.1122 65500.2 44
126.1278 79696.9 54
127.0864 3768.2 2
128.0495 66763.7 45
129.0448 10269.6 6
129.0573 48839.6 33
130.0287 31365.9 21
130.0653 36991.9 25
130.9717 18799.2 12
132.0444 67552.5 45
132.951 76447.6 51
132.9982 38441.3 26
133.0285 207267.6 140
134.006 57048.3 38
134.06 38743.7 26
135.0138 197965.8 134
136.0214 5038.5 3
140.0495 118712.9 80
141.0572 13849.4 9
142.0288 119050.4 80
142.9718 469049 318
143.0367 36134.7 24
143.967 8868 6
144.0445 32713.3 22
144.0555 8519.7 5
144.951 1471157.1 999
146.0601 25310.4 17
150.0551 11544.4 7
152.0164 13426.5 9
153.1023 6902.9 4
154.0524 3866.5 2
154.0651 19759.6 13
154.9718 8306.7 5
155.0604 22882.8 15
156.0445 30495.2 20
157.0521 7516.5 5
158.0601 11410.6 7
161.0471 94648.1 64
162.001 17874.5 12
162.0186 7975.7 5
163.0088 17839 12
165.045 23191.8 15
166.0526 16579 11
167.0605 21991.3 14
167.0732 5412 3
167.9673 17227.9 11
168.0685 15035.3 10
168.9507 9231.1 6
169.0397 10505.3 7
169.0509 11363.9 7
169.076 5989.1 4
169.9826 284751.7 193
170.035 22004.5 14
170.9666 44632.4 30
171.0551 8248.8 5
172.0393 13995.6 9
174.055 16620.1 11
175.0265 58825.2 39
177.042 12606.7 8
178.05 29184.2 19
183.0553 15162.2 10
184.0393 10924.3 7
186.0424 12811.1 8
188.0344 227049.4 154
189.042 8419.3 5
190.0504 7124.4 4
190.0652 20575.2 13
193.0379 7001.6 4
195.0553 17536 11
195.9621 3665.5 2
197.9777 75602.4 51
199.0504 7277.3 4
203.0606 19903.7 13
205.0367 11446.6 7
205.0761 86417 58
206.0836 8468.3 5
210.0373 10178.1 6
214.0501 6190.5 4
215.0451 8917.9 6
215.0603 10427.9 7
215.9883 3886 2
216.0684 41981 28
217.0763 19765.7 13
222.037 41593.9 28
230.0323 10953.3 7
232.0633 13294.6 9
233.0711 36817.3 25
247.0324 43415 29
248.0404 97972.2 66
249.048 73182.2 49
250.0554 8094.3 5
259.0325 25015.4 16
260.0402 13467.3 9
261.048 51935.2 35
270.0132 3986.1 2
275.0272 20188.3 13
276.0354 34183.1 23
277.0428 65297.1 44
277.0607 27299.8 18
278.0685 27672.1 18
293.0381 18126.3 12
304.0289 3923.2 2
305.0384 30497.3 20
311.004 14065.4 9
344.0028 3246.6 2
349.0269 5397.1 3
//
