ACCESSION: MSBNK-LCSB-LU121903
RECORD_TITLE: AVE6324; LC-ESI-QFT; MS2; CE: 45; 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 9032
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9031
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7669126.21875
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: splash10-057l-2901010000-4833b8cff55178915fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.85
53.0385 C4H5+ 1 53.0386 -1.54
55.0542 C4H7+ 1 55.0542 -0.38
56.0495 C3H6N+ 1 56.0495 -0.42
57.0699 C4H9+ 1 57.0699 0.52
58.0651 C3H8N+ 1 58.0651 -0.57
65.0384 C5H5+ 1 65.0386 -2.21
67.0416 C4H5N+ 1 67.0417 -0.91
67.0542 C5H7+ 1 67.0542 -0.84
69.0573 C4H7N+ 1 69.0573 -0.25
69.0698 C5H9+ 1 69.0699 -1.17
70.0651 C4H8N+ 1 70.0651 -0.52
71.0729 C4H9N+ 1 71.073 -0.72
72.0807 C4H10N+ 1 72.0808 -0.6
72.984 C3H2Cl+ 1 72.984 0.2
80.0493 C5H6N+ 1 80.0495 -1.88
82.0651 C5H8N+ 1 82.0651 -0.44
84.0808 C5H10N+ 1 84.0808 -0.29
86.0964 C5H12N+ 1 86.0964 -0.49
96.081 C6H10N+ 2 96.0808 2.15
98.0964 C6H12N+ 2 98.0964 -0.47
108.0808 C7H10N+ 2 108.0808 -0.09
109.0887 C7H11N+ 2 109.0886 1.28
110.0964 C7H12N+ 2 110.0964 -0.28
112.1121 C7H14N+ 2 112.1121 0.08
122.0964 C8H12N+ 3 122.0964 -0.24
124.1121 C8H14N+ 3 124.1121 0.19
126.1277 C8H16N+ 3 126.1277 -0.43
127.0865 C6H11N2O+ 3 127.0866 -0.85
127.1228 C7H15N2+ 2 127.123 -1.27
129.0575 C9H7N+ 4 129.0573 1.18
130.0653 C9H8N+ 4 130.0651 0.96
130.9718 C5H4ClS+ 1 130.9717 1.11
137.1075 C8H13N2+ 4 137.1073 1.63
139.1229 C8H15N2+ 4 139.123 -0.32
141.1385 C8H17N2+ 5 141.1386 -0.6
142.0288 C9H4NO+ 7 142.0287 0.31
142.9716 C6H4ClS+ 2 142.9717 -0.25
144.0445 C9H6NO+ 7 144.0444 0.45
144.0555 C8H6N3+ 6 144.0556 -1.05
144.9509 C5H2ClOS+ 2 144.9509 -0.46
153.1025 C8H13N2O+ 5 153.1022 1.42
155.0605 C10H7N2+ 6 155.0604 0.98
157.0524 C10H7NO+ 8 157.0522 0.95
158.0599 C10H8NO+ 8 158.06 -1.16
161.0471 C9H7NO2+ 8 161.0471 0.11
162.0009 C8H4NOS+ 5 162.0008 0.44
167.118 C9H15N2O+ 8 167.1179 0.45
167.9671 C7H3ClNS+ 5 167.9669 1.05
169.0394 C10H5N2O+ 9 169.0396 -1.34
169.1335 C9H17N2O+ 8 169.1335 -0.33
169.9824 C7H5ClNS+ 7 169.9826 -0.81
170.9666 C7H4ClOS+ 4 170.9666 0.14
172.0391 C10H6NO2+ 9 172.0393 -0.97
172.0629 C10H8N2O+ 9 172.0631 -1.36
174.0548 C10H8NO2+ 9 174.055 -0.84
183.0552 C11H7N2O+ 9 183.0553 -0.71
187.0503 C10H7N2O2+ 7 187.0502 0.73
188.0342 C10H6NO3+ 10 188.0342 -0.35
189.0419 C10H7NO3+ 10 189.042 -0.82
195.0553 C12H7N2O+ 10 195.0553 0.27
195.9622 C8H3ClNOS+ 6 195.9618 2.1
196.0636 C9H11ClN3+ 10 196.0636 0.07
197.0709 C12H9N2O+ 10 197.0709 -0.38
197.9775 C8H5ClNOS+ 9 197.9775 -0.11
199.0501 C11H7N2O2+ 8 199.0502 -0.36
202.0496 ClH15N4O4S+ 11 202.0497 -0.73
204.0528 C10H8N2O3+ 9 204.0529 -0.63
213.0656 C12H9N2O2+ 10 213.0659 -0.99
214.0498 C12H8NO3+ 11 214.0499 -0.29
215.988 C8H7ClNO2S+ 9 215.9881 -0.24
216.029 ClH13N4O5S+ 11 216.029 0
216.0662 C6H16O6S+ 12 216.0662 -0.11
223.0502 C7H12ClN2O4+ 10 223.048 9.76
225.0662 C10H12ClN3O+ 10 225.0663 -0.82
227.0454 C9H10ClN3O2+ 10 227.0456 -0.79
230.0036 C9H9ClNO2S+ 11 230.0037 -0.6
239.0449 C13H7N2O3+ 10 239.0451 -0.78
243.0399 C12H7N2O4+ 11 243.04 -0.51
270.0132 C18H6OS+ 15 270.0134 -0.64
277.0423 C16H9N2OS+ 12 277.043 -2.74
278.0508 C16H10N2OS+ 11 278.0508 -0.13
278.0686 C16H10N2O3+ 14 278.0686 -0.01
297.1837 C18H23N3O+ 15 297.1836 0.34
305.0383 C14H12ClN3OS+ 14 305.0384 -0.41
306.0454 C17H10N2O2S+ 14 306.0457 -1.15
311.0039 C16H8ClN2OS+ 13 311.004 -0.54
312.1705 C18H22N3O2+ 16 312.1707 -0.6
313.0194 C19H7NO2S+ 13 313.0192 0.75
314.0039 C16H9ClNO2S+ 18 314.0037 0.64
321.0329 C17H9N2O3S+ 16 321.0328 0.29
322.0406 C17H10N2O3S+ 16 322.0407 -0.22
329.1732 C18H23N3O3+ 18 329.1734 -0.49
336.0202 C14H11ClN3O3S+ 18 336.0204 -0.67
338.9988 C17H8ClN2O2S+ 16 338.999 -0.36
341.0144 C17H10ClN2O2S+ 18 341.0146 -0.6
344.0027 C24H5ClO+ 16 344.0023 0.89
357.0094 C17H10ClN2O3S+ 18 357.0095 -0.4
370.0404 C21H10N2O3S+ 18 370.0407 -0.59
371.9967 C17H9ClN2O4S+ 18 371.9966 0.38
384.0203 C18H11ClN3O3S+ 19 384.0204 -0.2
385.0045 C18H10ClN2O4S+ 17 385.0044 0.1
413.0358 C20H14ClN2O4S+ 19 413.0357 0.16
422.0359 C21H13ClN3O3S+ 20 422.0361 -0.36
466.1227 C24H23ClN4O2S+ 20 466.1225 0.54
467.0941 C23H20ClN4O3S+ 21 467.0939 0.47
509.1409 C26H26ClN4O3S+ 16 509.1409 0.14
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0022 3878.3 1
53.0385 4584 1
55.0542 100518 35
56.0495 288191.8 102
57.0699 6547.1 2
58.0651 59400.9 21
65.0384 6787.1 2
67.0416 4186 1
67.0542 56406.4 20
69.0573 4402.8 1
69.0698 41252.6 14
70.0651 59769.6 21
71.0729 5404.4 1
72.0807 115649.5 41
72.984 10948.3 3
80.0493 19949.7 7
82.0651 309257.1 109
84.0808 1154969.1 409
86.0964 12416.4 4
96.081 5963.5 2
98.0964 50624.3 17
108.0808 4830.8 1
109.0887 3257.4 1
110.0964 92403.4 32
112.1121 15989.6 5
122.0964 44639.7 15
124.1121 1168006.8 414
126.1277 2815681.8 999
127.0865 73199.9 25
127.1228 6969.8 2
129.0575 7587.8 2
130.0653 9850.6 3
130.9718 7463.4 2
137.1075 7116.3 2
139.1229 13262.2 4
141.1385 19997.2 7
142.0288 7283.5 2
142.9716 130213.8 46
144.0445 31806.1 11
144.0555 5105.8 1
144.9509 1537718.9 545
153.1025 4496.1 1
155.0605 4356.6 1
157.0524 34143.8 12
158.0599 6279.6 2
161.0471 26295.9 9
162.0009 6181.8 2
167.118 17653.7 6
167.9671 9588.5 3
169.0394 25020.7 8
169.1335 116209.5 41
169.9824 128881.6 45
170.9666 9592.9 3
172.0391 4427.8 1
172.0629 8639.4 3
174.0548 19154.9 6
183.0552 7461.3 2
187.0503 29202.6 10
188.0342 670443.4 237
189.0419 8564 3
195.0553 14093.6 5
195.9622 3576.7 1
196.0636 4059.6 1
197.0709 8499.2 3
197.9775 656049.1 232
199.0501 26526.5 9
202.0496 20192.9 7
204.0528 13686.3 4
213.0656 10282.2 3
214.0498 9329.4 3
215.988 5418.7 1
216.029 7934.6 2
216.0662 5000.8 1
223.0502 174233.8 61
225.0662 11738.2 4
227.0454 3739.6 1
230.0036 12322.6 4
239.0449 21344.6 7
243.0399 192438.6 68
270.0132 3612.6 1
277.0423 18770.3 6
278.0508 14272.4 5
278.0686 8821.7 3
297.1837 55963.5 19
305.0383 33270.1 11
306.0454 46473.9 16
311.0039 11560.4 4
312.1705 140220.7 49
313.0194 28280.9 10
314.0039 32834 11
321.0329 70194.1 24
322.0406 74098.5 26
329.1732 91866 32
336.0202 4913 1
338.9988 59085.2 20
341.0144 420883.5 149
344.0027 12579.6 4
357.0094 193639 68
370.0404 29043 10
371.9967 66394.2 23
384.0203 178687.6 63
385.0045 243854.6 86
413.0358 10478.7 3
422.0359 9746.7 3
466.1227 53892.4 19
467.0941 27865.2 9
509.1409 1567553.9 556
//
