ACCESSION: MSBNK-LCSB-LU031106
RECORD_TITLE: MK-547; 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 311
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 9697
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9696
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: MK-547
CH$NAME: J-104132
CH$NAME: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H33NO7
CH$EXACT_MASS: 531.2257
CH$SMILES: CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(O)=O)[C@H](C(O)=O)[C@H]2c1ccc2c(c1)OCO2
CH$IUPAC: InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
CH$LINK: CAS
2549-50-0
CH$LINK: PUBCHEM
CID:186002
CH$LINK: INCHIKEY
IUHMIOAKWHUFKU-YINIXLNUSA-N
CH$LINK: CHEMSPIDER
161679
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 18.582 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 532.233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23733905.5
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: splash10-0006-0940000000-f909d66386cea5a8227e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.34
53.0022 C3HO+ 1 53.0022 0.4
53.0385 C4H5+ 1 53.0386 -0.55
55.0543 C4H7+ 1 55.0542 1.01
57.0699 C4H9+ 1 57.0699 -0.13
63.023 C5H3+ 1 63.0229 0.75
65.0385 C5H5+ 1 65.0386 -0.65
67.0541 C5H7+ 1 67.0542 -1.56
68.9971 C3HO2+ 1 68.9971 -0.49
69.0335 C4H5O+ 1 69.0335 0.28
77.0385 C6H5+ 1 77.0386 -1.28
78.0463 C6H6+ 1 78.0464 -0.9
79.0542 C6H7+ 1 79.0542 -0.95
80.0495 C5H6N+ 1 80.0495 0.32
81.0334 C5H5O+ 1 81.0335 -0.52
89.0384 C7H5+ 1 89.0386 -1.93
91.0542 C7H7+ 1 91.0542 -0.25
93.0335 C6H5O+ 1 93.0335 0.13
93.0573 C6H7N+ 1 93.0573 -0.09
93.0699 C7H9+ 1 93.0699 -0.21
94.0413 C6H6O+ 1 94.0413 -0.26
94.065 C6H8N+ 1 94.0651 -1.61
95.0128 C5H3O2+ 1 95.0128 0.03
95.0491 C6H7O+ 1 95.0491 -0.46
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.34
104.0494 C7H6N+ 1 104.0495 -0.63
104.062 C8H8+ 1 104.0621 -0.66
105.0336 C7H5O+ 1 105.0335 0.99
105.0573 C7H7N+ 1 105.0573 0.14
105.0699 C8H9+ 1 105.0699 0.62
106.065 C7H8N+ 1 106.0651 -0.97
107.049 C7H7O+ 1 107.0491 -1.51
109.0283 C6H5O2+ 1 109.0284 -0.56
109.0648 C7H9O+ 1 109.0648 0.48
111.0442 C6H7O2+ 1 111.0441 1.03
115.0542 C9H7+ 1 115.0542 -0.36
116.0494 C8H6N+ 1 116.0495 -0.76
116.062 C9H8+ 1 116.0621 -0.06
117.0573 C8H7N+ 1 117.0573 -0.06
117.0699 C9H9+ 1 117.0699 0.04
118.0651 C8H8N+ 1 118.0651 -0.54
119.0491 C8H7O+ 1 119.0491 0.06
119.0727 C8H9N+ 1 119.073 -2.3
119.0856 C9H11+ 1 119.0855 0.43
121.0284 C7H5O2+ 1 121.0284 -0.18
121.0647 C8H9O+ 1 121.0648 -0.44
122.0362 C7H6O2+ 1 122.0362 -0.27
125.0232 C6H5O3+ 1 125.0233 -1.02
127.054 C10H7+ 1 127.0542 -1.83
128.0495 C9H6N+ 1 128.0495 -0.04
128.062 C10H8+ 1 128.0621 -0.54
129.0573 C9H7N+ 1 129.0573 -0.37
130.0651 C9H8N+ 1 130.0651 -0.11
131.049 C9H7O+ 1 131.0491 -1.44
131.0729 C9H9N+ 1 131.073 -0.32
131.0854 C10H11+ 1 131.0855 -1.27
132.0444 C8H6NO+ 1 132.0444 0.23
132.0569 C9H8O+ 1 132.057 -0.48
132.0806 C9H10N+ 1 132.0808 -0.99
133.0522 C8H7NO+ 1 133.0522 -0.32
133.0646 C9H9O+ 1 133.0648 -1.49
134.06 C8H8NO+ 1 134.06 -0.3
134.0723 C9H10O+ 1 134.0726 -2.14
135.044 C8H7O2+ 1 135.0441 -0.34
136.0754 C8H10NO+ 1 136.0757 -1.93
139.039 C7H7O3+ 1 139.039 0.25
139.0541 C11H7+ 1 139.0542 -0.94
140.0494 C10H6N+ 1 140.0495 -0.56
141.0572 C10H7N+ 1 141.0573 -0.97
141.0698 C11H9+ 1 141.0699 -0.67
142.0651 C10H8N+ 1 142.0651 0.13
143.0729 C10H9N+ 1 143.073 -0.18
144.057 C10H8O+ 1 144.057 -0.01
144.0807 C10H10N+ 1 144.0808 -0.48
145.052 C9H7NO+ 1 145.0522 -1.66
145.0648 C10H9O+ 1 145.0648 -0.2
145.0887 C10H11N+ 1 145.0886 0.49
146.06 C9H8NO+ 1 146.06 -0.27
147.044 C9H7O2+ 1 147.0441 -0.63
147.0678 C9H9NO+ 1 147.0679 -0.35
147.0805 C10H11O+ 1 147.0804 0.14
148.0755 C9H10NO+ 1 148.0757 -1.16
149.0234 C8H5O3+ 1 149.0233 0.5
149.0961 C10H13O+ 1 149.0961 -0.02
151.0542 C12H7+ 1 151.0542 -0.26
152.062 C12H8+ 1 152.0621 -0.24
153.0582 C11H7N+ 1 153.0573 5.98
153.0698 C12H9+ 1 153.0699 -0.82
154.0651 C11H8N+ 1 154.0651 -0.38
154.0775 C12H10+ 1 154.0777 -1.49
155.0729 C11H9N+ 1 155.073 -0.55
156.0807 C11H10N+ 1 156.0808 -0.24
157.0523 C10H7NO+ 1 157.0522 0.32
157.0885 C11H11N+ 1 157.0886 -0.7
159.0681 C10H9NO+ 1 159.0679 1.7
159.0805 C11H11O+ 1 159.0804 0.15
160.0757 C10H10NO+ 1 160.0757 0.09
161.0471 C9H7NO2+ 1 161.0471 -0.22
161.0595 C10H9O2+ 1 161.0597 -1.38
161.0835 C10H11NO+ 1 161.0835 -0.37
162.0674 C10H10O2+ 1 162.0675 -0.5
162.0912 C10H12NO+ 1 162.0913 -0.73
163.0539 C13H7+ 1 163.0542 -2.19
165.0699 C13H9+ 1 165.0699 -0.09
166.0652 C12H8N+ 1 166.0651 0.49
166.0776 C13H10+ 1 166.0777 -0.9
167.0729 C12H9N+ 1 167.073 -0.04
167.085 C13H11+ 1 167.0855 -2.98
168.057 C12H8O+ 1 168.057 0.1
168.0807 C12H10N+ 1 168.0808 -0.66
169.0647 C12H9O+ 1 169.0648 -0.51
169.0882 C12H11N+ 2 169.0886 -2.53
170.0599 C11H8NO+ 1 170.06 -0.56
170.0964 C12H12N+ 1 170.0964 -0.34
171.0675 C11H9NO+ 2 171.0679 -2.15
171.104 C12H13N+ 2 171.1043 -1.39
172.112 C12H14N+ 2 172.1121 -0.66
173.1198 C12H15N+ 1 173.1199 -0.46
174.055 C10H8NO2+ 1 174.055 0.18
176.0619 C14H8+ 1 176.0621 -0.95
177.0572 C13H7N+ 2 177.0573 -0.74
177.0697 C14H9+ 1 177.0699 -1.27
177.0905 C11H13O2+ 1 177.091 -2.71
178.0651 C13H8N+ 2 178.0651 -0.29
178.0775 C14H10+ 1 178.0777 -1.33
179.0729 C13H9N+ 2 179.073 -0.53
180.0807 C13H10N+ 2 180.0808 -0.5
181.0647 C13H9O+ 1 181.0648 -0.37
181.0885 C13H11N+ 2 181.0886 -0.57
182.0599 C12H8NO+ 2 182.06 -0.92
182.0965 C13H12N+ 1 182.0964 0.54
183.0681 C12H9NO+ 1 183.0679 1.44
183.0798 C13H11O+ 1 183.0804 -3.32
184.0755 C12H10NO+ 2 184.0757 -0.95
185.0469 C11H7NO2+ 2 185.0471 -1.04
185.059 C12H9O2+ 1 185.0597 -3.86
187.0628 C11H9NO2+ 2 187.0628 0.31
188.107 C12H14NO+ 2 188.107 0.21
190.0652 C14H8N+ 2 190.0651 0.19
191.073 C14H9N+ 2 191.073 0.05
192.0807 C14H10N+ 2 192.0808 -0.24
193.0886 C14H11N+ 2 193.0886 -0.14
194.0964 C14H12N+ 2 194.0964 -0.34
195.0677 C13H9NO+ 2 195.0679 -0.82
195.0801 C14H11O+ 1 195.0804 -1.78
195.1041 C14H13N+ 2 195.1043 -0.79
196.0756 C13H10NO+ 2 196.0757 -0.25
197.0836 C13H11NO+ 2 197.0835 0.24
198.0551 C12H8NO2+ 2 198.055 0.62
198.0916 C13H12NO+ 2 198.0913 1.12
199.0624 C12H9NO2+ 2 199.0628 -1.81
202.0775 C16H10+ 1 202.0777 -1.21
203.0728 C15H9N+ 2 203.073 -0.79
203.0843 C16H11+ 1 203.0855 -5.99
204.0807 C15H10N+ 2 204.0808 -0.16
205.0519 C14H7NO+ 2 205.0522 -1.51
205.0644 C15H9O+ 1 205.0648 -1.82
205.0886 C15H11N+ 2 205.0886 -0.21
206.0601 C14H8NO+ 2 206.06 0.45
206.0964 C15H12N+ 2 206.0964 -0.26
207.0678 C14H9NO+ 2 207.0679 -0.19
207.1042 C15H13N+ 2 207.1043 -0.38
208.0756 C14H10NO+ 2 208.0757 -0.24
208.1119 C15H14N+ 2 208.1121 -0.64
209.0596 C14H9O2+ 1 209.0597 -0.33
209.0835 C14H11NO+ 2 209.0835 -0.21
209.0947 C15H13O+ 1 209.0961 -6.5
210.0547 C13H8NO2+ 2 210.055 -1.45
210.0911 C14H12NO+ 2 210.0913 -0.91
211.0624 C13H9NO2+ 2 211.0628 -1.92
211.074 C14H11O2+ 1 211.0754 -6.2
212.0704 C13H10NO2+ 2 212.0706 -0.95
217.0885 C16H11N+ 2 217.0886 -0.27
218.0601 C15H8NO+ 2 218.06 0.15
218.0963 C16H12N+ 2 218.0964 -0.38
219.0678 C15H9NO+ 2 219.0679 -0.31
219.1041 C16H13N+ 2 219.1043 -0.49
220.0756 C15H10NO+ 2 220.0757 -0.36
220.1117 C16H14N+ 2 220.1121 -1.57
221.0834 C15H11NO+ 2 221.0835 -0.54
221.1193 C16H15N+ 2 221.1199 -2.58
222.0912 C15H12NO+ 2 222.0913 -0.51
223.0625 C14H9NO2+ 2 223.0628 -1.48
223.0748 C15H11O2+ 1 223.0754 -2.65
223.0991 C15H13NO+ 2 223.0992 -0.21
223.1352 C16H17N+ 2 223.1356 -1.41
224.0705 C14H10NO2+ 2 224.0706 -0.36
224.1065 C15H14NO+ 2 224.107 -2.23
224.1425 C16H18N+ 2 224.1434 -3.83
225.0783 C14H11NO2+ 2 225.0784 -0.53
230.0963 C17H12N+ 2 230.0964 -0.42
231.1045 C17H13N+ 2 231.1043 0.99
232.0755 C16H10NO+ 2 232.0757 -0.79
232.1118 C17H14N+ 2 232.1121 -1.22
233.0834 C16H11NO+ 2 233.0835 -0.57
233.1192 C17H15N+ 2 233.1199 -2.83
234.0548 C15H8NO2+ 2 234.055 -0.57
234.0914 C16H12NO+ 2 234.0913 0.17
234.1276 C17H16N+ 2 234.1277 -0.58
235.0624 C15H9NO2+ 2 235.0628 -1.46
235.075 C16H11O2+ 1 235.0754 -1.6
235.0989 C16H13NO+ 2 235.0992 -1.3
235.1355 C17H17N+ 2 235.1356 -0.16
236.0705 C15H10NO2+ 2 236.0706 -0.39
236.107 C16H14NO+ 2 236.107 -0.11
236.1433 C17H18N+ 2 236.1434 -0.53
237.0783 C15H11NO2+ 2 237.0784 -0.75
238.0861 C15H12NO2+ 2 238.0863 -0.6
238.1222 C16H16NO+ 2 238.1226 -2.04
239.0941 C15H13NO2+ 2 239.0941 0.19
244.1116 C18H14N+ 2 244.1121 -1.97
245.1197 C18H15N+ 2 245.1199 -0.63
246.0912 C17H12NO+ 2 246.0913 -0.57
246.1278 C18H16N+ 2 246.1277 0.26
247.0621 C16H9NO2+ 2 247.0628 -2.67
247.0988 C17H13NO+ 2 247.0992 -1.53
247.1355 C18H17N+ 2 247.1356 -0.39
248.0706 C16H10NO2+ 2 248.0706 -0.12
248.1068 C17H14NO+ 2 248.107 -0.77
248.1426 C18H18N+ 2 248.1434 -2.95
249.0783 C16H11NO2+ 2 249.0784 -0.46
249.1146 C17H15NO+ 2 249.1148 -0.68
250.0861 C16H12NO2+ 2 250.0863 -0.62
251.0939 C16H13NO2+ 2 251.0941 -0.54
252.0653 C15H10NO3+ 2 252.0655 -0.97
252.1018 C16H14NO2+ 2 252.1019 -0.45
252.1385 C17H18NO+ 2 252.1383 0.72
253.0734 C15H11NO3+ 2 253.0733 0.27
255.1045 C19H13N+ 2 255.1043 0.91
256.1123 C19H14N+ 2 256.1121 0.87
259.0991 C18H13NO+ 2 259.0992 -0.4
260.1068 C18H14NO+ 2 260.107 -0.55
260.143 C19H18N+ 2 260.1434 -1.53
261.0779 C17H11NO2+ 2 261.0784 -1.84
261.1149 C18H15NO+ 2 261.1148 0.46
261.1509 C19H19N+ 2 261.1512 -1.21
262.0863 C17H12NO2+ 2 262.0863 0.34
262.1223 C18H16NO+ 2 262.1226 -1.33
263.058 C16H9NO3+ 2 263.0577 1.26
263.094 C17H13NO2+ 2 263.0941 -0.4
264.0658 C16H10NO3+ 2 264.0655 0.98
264.1019 C17H14NO2+ 2 264.1019 -0.21
264.1377 C18H18NO+ 2 264.1383 -2.32
265.0734 C16H11NO3+ 2 265.0733 0.13
266.0812 C16H12NO3+ 2 266.0812 0.1
266.0963 C20H12N+ 2 266.0964 -0.58
267.0891 C16H13NO3+ 2 267.089 0.29
267.1039 C20H13N+ 2 267.1043 -1.3
267.1243 C17H17NO2+ 2 267.1254 -4.09
268.112 C20H14N+ 2 268.1121 -0.2
269.1199 C20H15N+ 2 269.1199 -0.12
270.0906 C19H12NO+ 2 270.0913 -2.62
270.1273 C20H16N+ 2 270.1277 -1.74
274.0866 C18H12NO2+ 2 274.0863 1.42
275.0947 C18H13NO2+ 2 275.0941 2.15
275.1302 C19H17NO+ 2 275.1305 -0.87
276.0655 C17H10NO3+ 2 276.0655 -0.18
276.1016 C18H14NO2+ 2 276.1019 -1.21
276.1384 C19H18NO+ 2 276.1383 0.31
277.073 C17H11NO3+ 2 277.0733 -1.32
277.1093 C18H15NO2+ 2 277.1097 -1.57
278.081 C17H12NO3+ 2 278.0812 -0.58
278.0964 C21H12N+ 2 278.0964 -0.25
278.1173 C18H16NO2+ 2 278.1176 -0.94
280.0961 C17H14NO3+ 2 280.0968 -2.51
280.1121 C21H14N+ 2 280.1121 0.01
280.1326 C18H18NO2+ 2 280.1332 -1.99
281.0673 C16H11NO4+ 2 281.0683 -3.48
283.0987 C20H13NO+ 2 283.0992 -1.69
284.1073 C20H14NO+ 2 284.107 1.18
290.0808 C18H12NO3+ 2 290.0812 -1.32
290.1178 C19H16NO2+ 2 290.1176 0.75
290.1539 C20H20NO+ 2 290.1539 -0.12
294.1486 C19H20NO2+ 2 294.1489 -0.86
295.0988 C21H13NO+ 2 295.0992 -1.24
296.107 C21H14NO+ 2 296.107 -0.13
297.1148 C21H15NO+ 2 297.1148 0.04
298.1225 C21H16NO+ 2 298.1226 -0.31
299.1306 C21H17NO+ 2 299.1305 0.58
308.1062 C22H14NO+ 2 308.107 -2.54
310.1227 C22H16NO+ 2 310.1226 0.26
311.0941 C21H13NO2+ 2 311.0941 -0.04
311.13 C22H17NO+ 2 311.1305 -1.54
312.1023 C21H14NO2+ 2 312.1019 1.2
312.1376 C22H18NO+ 2 312.1383 -2.35
313.1097 C21H15NO2+ 2 313.1097 -0.2
314.1184 C21H16NO2+ 2 314.1176 2.77
324.1016 C22H14NO2+ 2 324.1019 -0.95
325.1097 C22H15NO2+ 2 325.1097 -0.23
326.1173 C22H16NO2+ 2 326.1176 -0.63
327.1252 C22H17NO2+ 2 327.1254 -0.66
337.1096 C23H15NO2+ 2 337.1097 -0.25
338.1184 C23H16NO2+ 3 338.1176 2.43
339.1248 C23H17NO2+ 2 339.1254 -1.57
340.0967 C22H14NO3+ 2 340.0968 -0.5
340.1321 C23H18NO2+ 2 340.1332 -3.21
341.1037 C22H15NO3+ 2 341.1046 -2.76
350.1172 C24H16NO2+ 2 350.1176 -0.92
352.1325 C24H18NO2+ 2 352.1332 -1.93
353.1041 C23H15NO3+ 2 353.1046 -1.67
354.1129 C23H16NO3+ 2 354.1125 1.32
364.132 C25H18NO2+ 2 364.1332 -3.25
368.128 C24H18NO3+ 2 368.1281 -0.42
368.1648 C25H22NO2+ 2 368.1645 0.88
369.1356 C24H19NO3+ 2 369.1359 -0.95
370.1433 C24H20NO3+ 2 370.1438 -1.14
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
51.0229 7854.3 3
53.0022 25556.1 11
53.0385 45647.1 20
55.0543 9106.3 4
57.0699 10740.7 4
63.023 13383.6 6
65.0385 309878.9 140
67.0541 12071.6 5
68.9971 31216.7 14
69.0335 9318.9 4
77.0385 26949.4 12
78.0463 51577.6 23
79.0542 61824.9 28
80.0495 23373.3 10
81.0334 7897 3
89.0384 24589.2 11
91.0542 400912.3 182
93.0335 7673.4 3
93.0573 13843.5 6
93.0699 12655 5
94.0413 7571.5 3
94.065 3449.2 1
95.0128 23267.5 10
95.0491 119294.2 54
102.0464 97046.4 44
103.0542 415692.8 189
104.0494 87588.1 39
104.062 16149.5 7
105.0336 31840.2 14
105.0573 21042.7 9
105.0699 21623.7 9
106.065 20713 9
107.049 27141.1 12
109.0283 11331.9 5
109.0648 21123.4 9
111.0442 21008.3 9
115.0542 141174 64
116.0494 49693 22
116.062 72516.2 32
117.0573 132267.2 60
117.0699 40804 18
118.0651 131678 59
119.0491 26610.6 12
119.0727 6322.3 2
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//
