ACCESSION: MSBNK-Eawag-EQ331706
RECORD_TITLE: Maprotiline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-1910000000-f2d680cb6b1ab57df4bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 2.14
  65.0386 C5H5+ 1 65.0386 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0807 C4H10N+ 1 72.0808 -0.63
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.55
  91.0542 C7H7+ 1 91.0542 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.75
  103.0542 C8H7+ 1 103.0542 -0.65
  105.0446 C6H5N2+ 1 105.0447 -0.81
  105.0699 C8H9+ 1 105.0699 0.41
  115.0542 C9H7+ 1 115.0542 -0.14
  116.062 C9H8+ 1 116.0621 -0.1
  117.0698 C9H9+ 1 117.0699 -0.31
  127.0541 C10H7+ 1 127.0542 -0.68
  128.062 C10H8+ 1 128.0621 -0.17
  129.0699 C10H9+ 1 129.0699 0.1
  131.0856 C10H11+ 1 131.0855 0.33
  141.0698 C11H9+ 1 141.0699 -0.33
  143.0857 C11H11+ 1 143.0855 1.56
  145.0648 C10H9O+ 1 145.0648 -0.15
  152.0622 C12H8+ 1 152.0621 0.98
  153.0699 C12H9+ 1 153.0699 0.28
  154.0778 C12H10+ 1 154.0777 0.57
  155.0605 C10H7N2+ 1 155.0604 0.49
  155.0853 C12H11+ 1 155.0855 -1.66
  165.0699 C13H9+ 1 165.0699 0.38
  167.0853 C13H11+ 1 167.0855 -1.42
  169.1012 C13H13+ 1 169.1012 -0.1
  176.0622 C14H8+ 1 176.0621 0.73
  177.0704 C14H9+ 1 177.0699 3.07
  178.0777 C14H10+ 1 178.0777 0.16
  179.0855 C14H11+ 1 179.0855 -0.09
  189.0699 C15H9+ 1 189.0699 0.23
  190.0778 C15H10+ 1 190.0777 0.46
  191.0855 C15H11+ 1 191.0855 -0.09
  192.0928 C15H12+ 1 192.0934 -2.61
  193.1012 C15H13+ 1 193.1012 0.07
  202.0776 C16H10+ 1 202.0777 -0.4
  203.0854 C16H11+ 1 203.0855 -0.48
  204.0934 C16H12+ 1 204.0934 0.38
  205.1011 C16H13+ 1 205.1012 -0.13
  215.0856 C17H11+ 1 215.0855 0.15
  216.0937 C17H12+ 1 216.0934 1.57
  217.1013 C17H13+ 1 217.1012 0.52
  218.109 C17H14+ 1 218.109 0.04
  219.1169 C17H15+ 1 219.1168 0.47
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0652 574923.9 1
  65.0386 5741111.5 15
  70.0651 10090115 26
  72.0807 2876644.2 7
  77.0386 436847.8 1
  79.0543 3454995.2 9
  91.0542 175580944 459
  95.0491 1778733.5 4
  103.0542 5358482.5 14
  105.0446 513016.6 1
  105.0699 9930595 26
  115.0542 78235408 204
  116.062 6840483.5 17
  117.0698 102075096 267
  127.0541 2281420.8 5
  128.062 27440852 71
  129.0699 14799820 38
  131.0856 21655524 56
  141.0698 74083808 194
  143.0857 4176053.8 10
  145.0648 4592902 12
  152.0622 2612225.5 6
  153.0699 4823743 12
  154.0778 7414318 19
  155.0605 4885988.5 12
  155.0853 2864711.2 7
  165.0699 19902640 52
  167.0853 583902.1 1
  169.1012 2088201.8 5
  176.0622 647760.2 1
  177.0704 1575844.1 4
  178.0777 250596848 656
  179.0855 18042862 47
  189.0699 37970900 99
  190.0778 65102904 170
  191.0855 381416256 999
  192.0928 1332530 3
  193.1012 5079698 13
  202.0776 19757146 51
  203.0854 82732912 216
  204.0934 86619696 226
  205.1011 4257269.5 11
  215.0856 2312060.2 6
  216.0937 634849.9 1
  217.1013 11627315 30
  218.109 7153992 18
  219.1169 12253062 32
//