MassBank Record: SM849802



 Nitrendipin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM849802
RECORD_TITLE: Nitrendipin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8498

CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H20N2O6 CH$EXACT_MASS: 360.13214 CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 80873-62-7 CH$LINK: CHEBI 7582 CH$LINK: KEGG C07713 CH$LINK: PUBCHEM CID:4507 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4351
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.669 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.139 MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-016r-0159000000-4e10a6643ba97ab23a0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.018 C4H3O+ 1 67.0178 1.65 84.0444 C4H6NO+ 1 84.0444 -0.32 85.0284 C4H5O2+ 1 85.0284 0.15 99.0441 C5H7O2+ 1 99.0441 0.64 106.065 C7H8N+ 1 106.0651 -0.72 110.0234 C5H4NO2+ 1 110.0237 -2.25 113.0596 C6H9O2+ 1 113.0597 -1.32 115.0541 C9H7+ 1 115.0542 -0.79 118.0413 C8H6O+ 1 118.0413 0.03 126.0549 C6H8NO2+ 1 126.055 -0.2 128.0496 C9H6N+ 1 128.0495 1.02 128.062 C10H8+ 1 128.0621 -0.43 134.06 C8H8NO+ 1 134.06 -0.39 139.0539 C11H7+ 1 139.0542 -2.15 140.0618 C11H8+ 1 140.0621 -1.53 140.0705 C7H10NO2+ 1 140.0706 -0.94 141.07 C11H9+ 1 141.0699 0.6 142.0499 C6H8NO3+ 1 142.0499 0.01 142.0775 C11H10+ 1 142.0777 -1.28 150.0187 C7H4NO3+ 1 150.0186 0.55 152.0341 C7H6NO3+ 1 152.0342 -0.7 152.0705 C8H10NO2+ 1 152.0706 -0.96 153.0695 C12H9+ 1 153.0699 -2.56 154.041 C11H6O+ 1 154.0413 -2.37 154.0861 C8H12NO2+ 1 154.0863 -1.19 156.0572 C11H8O+ 1 156.057 1.23 156.0655 C7H10NO3+ 1 156.0655 0.1 166.0862 C9H12NO2+ 1 166.0863 -0.48 167.0731 C12H9N+ 1 167.073 0.89 168.0572 C12H8O+ 1 168.057 1.21 168.0808 C12H10N+ 1 168.0808 -0.1 171.1039 C12H13N+ 1 171.1043 -1.81 174.0549 C10H8NO2+ 1 174.055 -0.04 176.0341 C9H6NO3+ 1 176.0342 -0.56 178.0496 C9H8NO3+ 1 178.0499 -1.45 180.0809 C13H10N+ 1 180.0808 0.82 181.0885 C13H11N+ 1 181.0886 -0.68 182.0596 C12H8NO+ 1 182.06 -2.62 182.0728 C13H10O+ 1 182.0726 0.8 182.0966 C13H12N+ 1 182.0964 1.02 183.068 C12H9NO+ 1 183.0679 0.58 183.1045 C13H13N+ 1 183.1043 1.12 184.0523 C12H8O2+ 1 184.0519 2.2 184.0756 C12H10NO+ 1 184.0757 -0.65 185.1197 C13H15N+ 1 185.1199 -0.84 186.055 C11H8NO2+ 1 186.055 0.02 194.0965 C14H12N+ 1 194.0964 0.39 195.0678 C13H9NO+ 1 195.0679 -0.41 196.0522 C13H8O2+ 1 196.0519 1.82 196.0759 C13H10NO+ 1 196.0757 0.86 196.112 C14H14N+ 1 196.1121 -0.43 197.0474 C12H7NO2+ 1 197.0471 1.15 197.0835 C13H11NO+ 1 197.0835 -0.05 197.1201 C14H15N+ 1 197.1199 0.91 198.0677 C13H10O2+ 1 198.0675 0.62 198.0914 C13H12NO+ 1 198.0913 0.12 200.0343 C11H6NO3+ 1 200.0342 0.56 200.0706 C12H10NO2+ 1 200.0706 -0.25 207.0678 C14H9NO+ 1 207.0679 -0.21 208.0755 C14H10NO+ 1 208.0757 -0.85 209.0836 C14H11NO+ 1 209.0835 0.42 210.077 C10H12NO4+ 1 210.0761 4.5 210.0914 C14H12NO+ 1 210.0913 0.08 211.0874 C13H11N2O+ 1 211.0866 3.81 211.0991 C14H13NO+ 1 211.0992 -0.18 212.0704 C13H10NO2+ 1 212.0706 -0.84 212.0944 C13H12N2O+ 1 212.0944 -0.07 213.0786 C13H11NO2+ 1 213.0784 0.98 214.0497 C12H8NO3+ 1 214.0499 -0.81 214.0866 C13H12NO2+ 1 214.0863 1.71 215.0814 C12H11N2O2+ 1 215.0815 -0.38 215.0943 C13H13NO2+ 1 215.0941 0.88 216.0661 C12H10NO3+ 1 216.0655 2.56 217.0607 C11H9N2O3+ 1 217.0608 -0.43 221.071 C14H9N2O+ 1 221.0709 0.07 222.0553 C14H8NO2+ 1 222.055 1.63 223.0639 C14H9NO2+ 1 223.0628 5 223.0869 C14H11N2O+ 1 223.0866 1.28 224.0705 C14H10NO2+ 1 224.0706 -0.58 224.1072 C15H14NO+ 1 224.107 1.15 225.066 C13H9N2O2+ 1 225.0659 0.47 225.0784 C14H11NO2+ 1 225.0784 -0.15 226.0863 C14H12NO2+ 1 226.0863 0.01 227.0815 C13H11N2O2+ 1 227.0815 0.05 227.0938 C14H13NO2+ 1 227.0941 -1.31 228.0648 C13H10NO3+ 1 228.0655 -3.32 228.0891 C13H12N2O2+ 1 228.0893 -1 228.1007 C12H12N4O+ 1 228.1006 0.39 229.0976 C13H13N2O2+ 1 229.0972 1.96 229.1095 C14H15NO2+ 1 229.1097 -1.18 232.0607 C12H10NO4+ 1 232.0604 1.01 235.0624 C15H9NO2+ 1 235.0628 -1.47 236.0705 C15H10NO2+ 1 236.0706 -0.47 237.0783 C15H11NO2+ 1 237.0784 -0.7 238.05 C14H8NO3+ 1 238.0499 0.58 238.0736 C14H10N2O2+ 1 238.0737 -0.34 238.1079 C12H16NO4+ 1 238.1074 2.1 239.0816 C14H11N2O2+ 1 239.0815 0.57 240.0658 C14H10NO3+ 1 240.0655 1 240.0896 C14H12N2O2+ 1 240.0893 1.17 240.1009 C15H14NO2+ 1 240.1019 -4.05 241.0608 C13H9N2O3+ 1 241.0608 0.21 241.0734 C14H11NO3+ 1 241.0733 0.39 242.0446 C13H8NO4+ 1 242.0448 -0.69 242.0687 C13H10N2O3+ 1 242.0686 0.36 242.0811 C14H12NO3+ 1 242.0812 -0.22 243.0892 C14H13NO3+ 1 243.089 0.81 246.0764 C13H12NO4+ 1 246.0761 1.09 253.0732 C15H11NO3+ 1 253.0733 -0.51 254.0812 C15H12NO3+ 1 254.0812 -0.01 255.0764 C14H11N2O3+ 1 255.0764 -0.03 255.0892 C15H13NO3+ 1 255.089 0.79 256.0846 C14H12N2O3+ 1 256.0842 1.42 256.0968 C15H14NO3+ 1 256.0968 -0.02 257.069 C14H11NO4+ 1 257.0683 3.06 257.0922 C14H13N2O3+ 1 257.0921 0.43 257.1051 C15H15NO3+ 1 257.1046 1.84 259.0721 C13H11N2O4+ 1 259.0713 2.85 265.061 C15H9N2O3+ 1 265.0608 0.69 266.0687 C15H10N2O3+ 1 266.0686 0.53 267.0759 C15H11N2O3+ 1 267.0764 -1.79 267.0891 C16H13NO3+ 1 267.089 0.37 268.0969 C16H14NO3+ 1 268.0968 0.33 269.0687 C15H11NO4+ 1 269.0683 1.57 269.1046 C16H15NO3+ 1 269.1046 -0.05 270.0765 C15H12NO4+ 1 270.0761 1.65 270.0998 C15H14N2O3+ 1 270.0999 -0.52 271.0716 C14H11N2O4+ 1 271.0713 0.83 272.0553 C14H10NO5+ 1 272.0553 -0.31 273.0868 C14H13N2O4+ 1 273.087 -0.7 281.0917 C16H13N2O3+ 1 281.0921 -1.22 281.1053 C17H15NO3+ 1 281.1046 2.36 282.1126 C17H16NO3+ 1 282.1125 0.58 283.0714 C15H11N2O4+ 1 283.0713 0.26 283.1199 C17H17NO3+ 1 283.1203 -1.29 284.0789 C15H12N2O4+ 1 284.0792 -0.96 284.0923 C16H14NO4+ 1 284.0917 1.83 285.0634 C15H11NO5+ 1 285.0632 0.96 285.1234 C16H17N2O3+ 1 285.1234 0.27 287.0789 C15H13NO5+ 1 287.0788 0.35 287.1028 C15H15N2O4+ 1 287.1026 0.65 290.0656 C14H12NO6+ 1 290.0659 -1.1 297.0876 C16H13N2O4+ 1 297.087 2.02 298.0949 C16H14N2O4+ 1 298.0948 0.24 299.0794 C16H13NO5+ 1 299.0788 1.86 301.0815 C15H13N2O5+ 1 301.0819 -1.46 301.0941 C16H15NO5+ 1 301.0945 -1.37 312.1104 C17H16N2O4+ 1 312.1105 -0.06 315.0976 C16H15N2O5+ 1 315.0975 0.16 318.0966 C16H16NO6+ 1 318.0972 -2.03 329.1133 C17H17N2O5+ 1 329.1132 0.25 333.1093 C16H17N2O6+ 1 333.1081 3.62 361.1395 C18H21N2O6+ 1 361.1394 0.38 PK$NUM_PEAK: 153 PK$PEAK: m/z int. rel.int. 67.018 928390.2 25 84.0444 295298.1 8 85.0284 170230.9 4 99.0441 550600.1 15 106.065 47339.9 1 110.0234 67042.7 1 113.0596 83547.9 2 115.0541 67414.9 1 118.0413 61933.6 1 126.0549 178144.2 4 128.0496 41539 1 128.062 91202.5 2 134.06 240466.7 6 139.0539 72539.6 2 140.0618 164482.3 4 140.0705 632420.4 17 141.07 81188.9 2 142.0499 154200.9 4 142.0775 79239 2 150.0187 148944.3 4 152.0341 56253.7 1 152.0705 49917 1 153.0695 50045 1 154.041 78490 2 154.0861 158512.9 4 156.0572 54779.5 1 156.0655 62909.9 1 166.0862 986056.6 27 167.0731 174834.3 4 168.0572 539309.5 15 168.0808 946517 26 171.1039 153856 4 174.0549 84856.7 2 176.0341 325299.5 9 178.0496 49149.9 1 180.0809 485547.6 13 181.0885 603943.4 16 182.0596 46532 1 182.0728 37718.8 1 182.0966 614159.4 17 183.068 47490 1 183.1045 607471.9 16 184.0523 43603.3 1 184.0756 70848.8 1 185.1197 54974 1 186.055 1046551.9 29 194.0965 92100.9 2 195.0678 157935.9 4 196.0522 61042.6 1 196.0759 260637.1 7 196.112 60669.6 1 197.0474 48420.2 1 197.0835 218955.7 6 197.1201 158565.8 4 198.0677 39093.9 1 198.0914 238368.2 6 200.0343 648080.6 18 200.0706 62553.1 1 207.0678 84315.4 2 208.0755 660841.4 18 209.0836 2409693.8 67 210.077 144906.3 4 210.0914 2164744.2 60 211.0874 58669.9 1 211.0991 1058693.8 29 212.0704 299185.2 8 212.0944 187122.8 5 213.0786 51364.2 1 214.0497 347611.8 9 214.0866 91004.1 2 215.0814 50961.5 1 215.0943 93218 2 216.0661 48432.9 1 217.0607 183389.1 5 221.071 47816 1 222.0553 51015.6 1 223.0639 37932 1 223.0869 175415.8 4 224.0705 80254 2 224.1072 51854.3 1 225.066 182017.1 5 225.0784 381969.9 10 226.0863 3119178 87 227.0815 1115129 31 227.0938 248852.8 6 228.0648 55951.1 1 228.0891 246996.8 6 228.1007 42197.1 1 229.0976 181983.2 5 229.1095 62919.4 1 232.0607 200988.8 5 235.0624 57586.7 1 236.0705 433401.8 12 237.0783 645867.8 18 238.05 51216.2 1 238.0736 427014.6 11 238.1079 56541.2 1 239.0816 546170.8 15 240.0658 305394.5 8 240.0896 835249.4 23 240.1009 87583.7 2 241.0608 536237.5 14 241.0734 569802.2 15 242.0446 91797.7 2 242.0687 167124.2 4 242.0811 349732.5 9 243.0892 388923.5 10 246.0764 46733.1 1 253.0732 923486.5 25 254.0812 2840743.8 79 255.0764 3231797.5 90 255.0892 1907061 53 256.0846 250128.8 6 256.0968 152390.6 4 257.069 67292.7 1 257.0922 1107536.9 30 257.1051 83194.5 2 259.0721 65195.2 1 265.061 72108.4 2 266.0687 168501 4 267.0759 57379.3 1 267.0891 876350.8 24 268.0969 1521239.8 42 269.0687 262233.7 7 269.1046 2820089 78 270.0765 134350.9 3 270.0998 64612.2 1 271.0716 59445.7 1 272.0553 187050.6 5 273.0868 295716.6 8 281.0917 65125.1 1 281.1053 68680.6 1 282.1126 91542.3 2 283.0714 4068534.8 113 283.1199 406605 11 284.0789 659504.2 18 284.0923 78703.4 2 285.0634 470700.3 13 285.1234 49327 1 287.0789 451260.8 12 287.1028 170278.5 4 290.0656 46843.2 1 297.0876 88302.6 2 298.0949 1407818.4 39 299.0794 446913.6 12 301.0815 3327518.2 92 301.0941 346758.9 9 312.1104 451160.1 12 315.0976 35791844 999 318.0966 62615.6 1 329.1133 27844576 777 333.1093 62752.4 1 361.1395 8097867 226 //