ACCESSION: MSBNK-Eawag-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
//