ACCESSION: MSBNK-Athens_Univ-AU154406
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; CE: RAMP 23.8-35.7 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1544
CH$NAME: Amlodipine
CH$NAME: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H25ClN2O5
CH$EXACT_MASS: 408.1451996
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
CH$LINK: CAS
88150-42-9
CH$LINK: CHEBI
2668
CH$LINK: KEGG
D07450
CH$LINK: PUBCHEM
CID:2162
CH$LINK: INCHIKEY
HTIQEAQVCYTUBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2077
CH$LINK: COMPTOX
DTXSID7022596
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 23.8-35.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.589 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 60.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4u-0192000000-988fbef9dd83defbfbe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0428 H8O4+ 2 72.0417 15.23
74.0589 C3H8NO+ 3 74.06 -15.02
84.0437 C4H6NO+ 3 84.0444 -8.04
125.0163 C7H6Cl+ 3 125.0153 8.46
137.0155 C8H6Cl+ 2 137.0153 2.03
138.9956 C7H4ClO+ 1 138.9945 7.69
142.0646 C10H8N+ 3 142.0651 -3.65
143.0713 C4H14ClNO2+ 4 143.0708 3.58
148.0397 C5H9ClN2O+ 4 148.0398 -0.7
149.0165 C9H6Cl+ 3 149.0153 8.12
155.0234 C9H3N2O+ 4 155.024 -3.73
163.0299 C11H3N2+ 4 163.0291 5.04
165.0094 C9H6ClO+ 4 165.0102 -4.36
167.007 C9H6[37]ClO+ 1 167.0078 -4.51
167.08 C2H16ClN2O4+ 4 167.0793 3.89
170.0596 C11H8NO+ 4 170.06 -2.48
171.0647 C10[13]CH8NO+ 1 171.0639 4.19
172.0942 C2H19ClNO5+ 3 172.0946 -2.69
176.034 C9H6NO3+ 4 176.0342 -1.42
177.0099 C10H6ClO+ 4 177.0102 -1.35
178.0423 C10H9ClN+ 3 178.0418 2.79
179.0078 C7H3N2O4+ 2 179.0087 -5.02
179.0452 C8H7N2O3+ 5 179.0451 0.53
180.0389 C10H9[37]ClN+ 1 180.0394 -2.77
180.0584 C10H11ClN+ 3 180.0575 5.09
181.087 C7H16ClNO2+ 4 181.0864 3.02
184.0751 C12H10NO+ 4 184.0757 -3.05
185.0811 C6H16ClNO3+ 4 185.0813 -1.05
189.0037 C9H3NO4+ 3 189.0057 -10.49
192.058 C11H11ClN+ 3 192.0575 2.7
197.0832 C13H11NO+ 4 197.0835 -1.6
202.0863 C12H12NO2+ 4 202.0863 0.26
203.0877 C16H11+ 4 203.0855 10.85
204.0563 C15H8O+ 4 204.057 -3.34
205.0074 C17H+ 3 205.0073 0.37
206.0366 C11H9ClNO+ 4 206.0367 -0.52
208.0334 C17H4+ 4 208.0308 12.7
208.0606 C10H10NO4+ 4 208.0604 0.68
209.0373 C16[13]CH4+ 1 209.0347 12.69
209.0632 C11H12ClNO+ 3 209.0602 14.48
209.0835 C14H11NO+ 4 209.0835 -0.21
211.0529 C11H12[37]ClNO+ 1 211.0578 -23.4
212.0694 C7H15ClNO4+ 4 212.0684 4.62
213.0783 C13H11NO2+ 4 213.0784 -0.78
214.0839 C7H17ClNO4+ 4 214.0841 -0.88
216.0569 C16H8O+ 4 216.057 -0.14
217.0666 C13H12ClN+ 4 217.0653 6.23
220.0522 C12H11ClNO+ 4 220.0524 -0.89
222.0495 C12H11[37]ClNO+ 1 222.05 -1.92
224.0725 C11H13ClN2O+ 4 224.0711 6.43
225.0789 C11H14ClN2O+ 4 225.0789 0.1
226.0857 C14H12NO2+ 4 226.0863 -2.4
230.0811 C13H12NO3+ 5 230.0812 -0.21
231.0673 C16H9NO+ 4 231.0679 -2.42
232.0525 C13H11ClNO+ 4 232.0524 0.43
233.0589 C16H9O2+ 4 233.0597 -3.38
234.0489 C13H11[37]ClNO+ 1 234.05 -4.69
234.0664 C10H15ClO4+ 4 234.0653 4.65
235.0565 C19H7+ 4 235.0542 9.75
238.0632 C12H13ClNO2+ 5 238.0629 1.25
240.0602 C15H11ClN+ 6 240.0575 11.52
240.1028 C12H17ClN2O+ 4 240.1024 1.79
241.0628 C14[13]CH11ClN+ 1 241.0614 6
243.0479 C14H10ClNO+ 5 243.0445 13.81
244.0527 C14H11ClNO+ 4 244.0524 1.25
246.0483 C20H6+ 5 246.0464 7.81
248.047 C16H8O3+ 5 248.0468 0.7
249.0506 C9[13]CH13ClO5+ 1 249.0485 8.5
251.1015 C12H15N2O4+ 4 251.1026 -4.55
252.069 C17H13Cl+ 6 252.07 -4.22
252.076 C11H12N2O5+ 6 252.0741 7.56
252.1041 C13H17ClN2O+ 4 252.1024 6.58
259.071 C13H11N2O4+ 4 259.0713 -1.21
260.0473 C14H11ClNO2+ 5 260.0473 0.16
262.0438 C14H11[37]ClNO2+ 1 262.0449 -3.98
262.0618 C17H10O3+ 5 262.0624 -2.57
263.0533 C10H14ClNO5+ 6 263.0555 -8.25
264.0597 C17H11ClN+ 6 264.0575 8.69
266.0577 C13H13ClNO3+ 4 266.0578 -0.49
267.1133 C16H15N2O2+ 4 267.1128 1.88
270.0312 C18H6O3+ 4 270.0311 0.14
271.0381 C18H7O3+ 4 271.039 -3.24
274.0674 C14H12NO5+ 5 274.071 -13.21
275.0709 C15H14ClNO2+ 4 275.0708 0.66
275.0972 C15H16ClN2O+ 5 275.0946 9.59
276.0793 C15H15ClNO2+ 4 276.0786 2.61
276.0978 C15H16O5+ 5 276.0992 -5.3
277.09 C15H16ClNO2+ 5 277.0864 12.96
278.0919 C12H19ClO5+ 5 278.0916 1.34
284.1295 C14H21ClN2O2+ 5 284.1286 3.22
285.0787 C19H11NO2+ 4 285.0784 0.84
286.0647 C16H13ClNO2+ 6 286.0629 6.14
288.0422 C15H11ClNO3+ 3 288.0422 0.09
288.0767 C13H17ClO5+ 5 288.0759 2.89
290.0391 C15H11[37]ClNO3+ 1 290.0398 -2.38
292.0813 C11H17ClN2O5+ 4 292.0821 -2.71
294.0898 C15H17ClNO3+ 3 294.0891 2.32
296.0864 C18H15ClNO+ 5 296.0837 9.12
297.0892 C17[13]CH15ClNO+ 1 297.0876 5.54
302.0578 C16H13ClNO3+ 3 302.0578 -0.22
303.0896 C16H16ClN2O2+ 3 303.0895 0.49
305.0914 C16H16[37]ClN2O2+ 1 305.0871 14.15
306.0526 C15H13ClNO4+ 3 306.0528 -0.43
306.0908 C19H15ClN2+ 4 306.0918 -3.22
307.0572 C18H11O5+ 5 307.0601 -9.36
307.0975 C16H18ClNO3+ 3 307.097 1.84
316.0743 C17H15ClNO3+ 4 316.0735 2.65
317.081 C20H13O4+ 3 317.0808 0.44
318.0673 C20H13ClNO+ 3 318.068 -2.39
320.0679 C19H12O5+ 3 320.0679 -0.12
321.072 C15[13]CH15ClNO4+ 1 321.0723 -0.84
331.0877 C17H16ClN2O3+ 2 331.0844 9.95
332.0719 C20H13ClN2O+ 4 332.0711 2.34
333.0794 C20H14ClN2O+ 4 333.0789 1.42
334.0849 C17H17ClNO4+ 3 334.0841 2.6
336.0814 C20H15ClNO2+ 5 336.0786 8.38
337.086 C19[13]CH15ClNO2+ 1 337.0825 10.47
346.0835 C18H17ClNO4+ 1 346.0841 -1.49
348.0967 C18H19ClNO4+ 1 348.0997 -8.6
360.0999 C19H19ClNO4+ 1 360.0997 0.65
361.1016 C19H20ClNO4+ 2 361.1075 -16.46
362.0962 C19H19ClO5+ 3 362.0916 12.8
377.1277 C19H22ClN2O4+ 1 377.1263 3.71
378.1314 C19H23ClN2O4+ 2 378.1341 -7.05
379.1257 C20H24ClO5+ 2 379.1307 -13.22
380.1285 C19H23[37]ClN2O4+ 1 380.1317 -8.26
392.1301 C20H23ClNO5+ 1 392.1259 10.63
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
72.0428 396 7
74.0589 308 5
84.0437 304 5
125.0163 416 8
137.0155 804 15
138.9956 340 6
142.0646 788 15
143.0713 728 14
148.0397 304 5
149.0165 1440 27
155.0234 400 7
163.0299 580 11
165.0094 5520 106
167.007 1328 25
167.08 920 17
170.0596 7680 148
171.0647 964 18
172.0942 660 12
176.034 1628 31
177.0099 552 10
178.0423 2452 47
179.0078 496 9
179.0452 608 11
180.0389 588 11
180.0584 312 6
181.087 348 6
184.0751 1076 20
185.0811 652 12
189.0037 304 5
192.058 364 7
197.0832 324 6
202.0863 1988 38
203.0877 436 8
204.0563 596 11
205.0074 376 7
206.0366 24696 477
208.0334 7364 142
208.0606 27132 524
209.0373 556 10
209.0632 2484 48
209.0835 464 8
211.0529 500 9
212.0694 644 12
213.0783 2804 54
214.0839 500 9
216.0569 448 8
217.0666 396 7
220.0522 16776 324
222.0495 4140 80
224.0725 732 14
225.0789 364 7
226.0857 344 6
230.0811 876 16
231.0673 356 6
232.0525 2028 39
233.0589 720 13
234.0489 560 10
234.0664 748 14
235.0565 364 7
238.0632 51680 999
240.0602 13440 259
240.1028 712 13
241.0628 1000 19
243.0479 412 7
244.0527 660 12
246.0483 460 8
248.047 7496 144
249.0506 800 15
251.1015 800 15
252.069 392 7
252.076 316 6
252.1041 536 10
259.071 508 9
260.0473 5120 98
262.0438 1276 24
262.0618 768 14
263.0533 340 6
264.0597 312 6
266.0577 352 6
267.1133 364 7
270.0312 1148 22
271.0381 308 5
274.0674 380 7
275.0709 524 10
275.0972 632 12
276.0793 856 16
276.0978 368 7
277.09 376 7
278.0919 576 11
284.1295 360 6
285.0787 452 8
286.0647 824 15
288.0422 3476 67
288.0767 428 8
290.0391 1080 20
292.0813 308 5
294.0898 27248 526
296.0864 7188 138
297.0892 772 14
302.0578 612 11
303.0896 3336 64
305.0914 896 17
306.0526 1040 20
306.0908 736 14
307.0572 644 12
307.0975 304 5
316.0743 876 16
317.081 452 8
318.0673 352 6
320.0679 3404 65
321.072 792 15
331.0877 940 18
332.0719 576 11
333.0794 564 10
334.0849 11600 224
336.0814 3228 62
337.086 536 10
346.0835 388 7
348.0967 308 5
360.0999 1408 27
361.1016 548 10
362.0962 788 15
377.1277 17628 340
378.1314 4012 77
379.1257 4996 96
380.1285 772 14
392.1301 340 6
//
