MassBank Record: EQ331705

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Maprotiline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ331705
RECORD_TITLE: Maprotiline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3317

CH$NAME: Maprotiline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H23N CH$EXACT_MASS: 277.18305 CH$SMILES: CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 CH$IUPAC: InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 CH$LINK: CAS 10262-69-8 CH$LINK: KEGG C07107 CH$LINK: PUBCHEM CID:4011 CH$LINK: INCHIKEY QSLMDECMDJKHMQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3871 CH$LINK: COMPTOX DTXSID7045029
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1906 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-1920000000-a721293bed4aff937490 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 1.45 65.0386 C5H5+ 1 65.0386 -0.1 69.0698 C5H9+ 1 69.0699 -0.68 70.0651 C4H8N+ 1 70.0651 -0.22 72.0807 C4H10N+ 1 72.0808 -0.36 79.0543 C6H7+ 1 79.0542 0.42 91.0542 C7H7+ 1 91.0542 -0.18 95.0492 C6H7O+ 1 95.0491 0.41 103.0542 C8H7+ 1 103.0542 0.13 105.0699 C8H9+ 1 105.0699 0.32 115.0542 C9H7+ 1 115.0542 -0.14 116.062 C9H8+ 1 116.0621 -0.19 117.0699 C9H9+ 1 117.0699 -0.23 119.0854 C9H11+ 1 119.0855 -1.23 127.0542 C10H7+ 1 127.0542 -0.13 128.062 C10H8+ 1 128.0621 -0.01 129.0698 C10H9+ 1 129.0699 -0.36 131.0856 C10H11+ 1 131.0855 0.25 141.0698 C11H9+ 1 141.0699 -0.33 143.0856 C11H11+ 1 143.0855 0.44 145.0649 C10H9O+ 1 145.0648 1.02 152.0618 C12H8+ 1 152.0621 -1.85 153.0699 C12H9+ 1 153.0699 0.35 154.0777 C12H10+ 1 154.0777 -0.08 155.0603 C10H7N2+ 1 155.0604 -0.16 155.0855 C12H11+ 1 155.0855 0.02 165.07 C13H9+ 1 165.0699 0.5 167.0854 C13H11+ 1 167.0855 -0.58 169.1012 C13H13+ 1 169.1012 0.2 176.0615 C14H8+ 1 176.0621 -3.19 177.0695 C14H9+ 1 177.0699 -1.85 178.0777 C14H10+ 1 178.0777 0.16 179.0855 C14H11+ 1 179.0855 0.02 189.0699 C15H9+ 1 189.0699 -0.09 190.0778 C15H10+ 1 190.0777 0.46 191.0855 C15H11+ 1 191.0855 0.02 192.0931 C15H12+ 1 192.0934 -1.36 193.1012 C15H13+ 1 193.1012 -0.09 202.0776 C16H10+ 1 202.0777 -0.55 203.0854 C16H11+ 1 203.0855 -0.53 204.0935 C16H12+ 1 204.0934 0.53 205.1012 C16H13+ 1 205.1012 0.36 206.1097 C16H14+ 1 206.109 3.29 216.0938 C17H12+ 1 216.0934 2.17 217.1012 C17H13+ 1 217.1012 0.11 218.1091 C17H14+ 1 218.109 0.68 219.1169 C17H15+ 1 219.1168 0.33 232.125 C18H16+ 1 232.1247 1.33 250.159 C18H20N+ 1 250.159 -0.02 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 58.0652 818859.5 1 65.0386 4868756.5 9 69.0698 833117.5 1 70.0651 14061402 27 72.0807 6642055 13 79.0543 2784400 5 91.0542 212082880 418 95.0492 640763 1 103.0542 2735118.5 5 105.0699 13798555 27 115.0542 57074092 112 116.062 4876846.5 9 117.0699 192083024 378 119.0854 2967083.8 5 127.0542 723325.4 1 128.062 23611980 46 129.0698 23658186 46 131.0856 53855784 106 141.0698 102372096 201 143.0856 12599613 24 145.0649 2110949.8 4 152.0618 696511.7 1 153.0699 2057729.6 4 154.0777 9852306 19 155.0603 3577954.8 7 155.0855 6861342 13 165.07 7886444 15 167.0854 1550354.1 3 169.1012 13577277 26 176.0615 1454345.4 2 177.0695 635037.4 1 178.0777 293902464 579 179.0855 26137610 51 189.0699 11007035 21 190.0778 28159588 55 191.0855 506434240 999 192.0931 1537120.1 3 193.1012 23171900 45 202.0776 9248491 18 203.0854 43600184 86 204.0935 126334984 249 205.1012 20524742 40 206.1097 617457.8 1 216.0938 651698.4 1 217.1012 14443769 28 218.1091 12441108 24 219.1169 93894008 185 232.125 802820.2 1 250.159 6526068.5 12 //