ACCESSION: MSBNK-Eawag-EQ356103
RECORD_TITLE: Trimipramine N-Oxide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3561

CH$NAME: Trimipramine N-Oxide
CH$NAME: Trimipramine N-oxide, (+/-)-
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆N₂O
CH$EXACT_MASS: 310.20451
CH$SMILES: CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3
CH$LINK: CAS 14171-70-1
CH$LINK: PUBCHEM CID:14151360
CH$LINK: INCHIKEY UNOPAPJVNIQNJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27524395
CH$LINK: COMPTOX DTXSID10891486

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 311.2114
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2118
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 1.9.6

PK$SPLASH: splash10-0ap0-8890000000-2f5c6c65bf1fc9ee41ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.27
  60.0444 C2H6NO+ 1 60.0444 -0.67
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.0729 C4H9N+ 1 71.073 -0.57
  84.0808 C5H10N+ 1 84.0808 -0.19
  85.0886 C5H11N+ 1 85.0886 -0.13
  86.0964 C5H12N+ 1 86.0964 -0.76
  91.054 C7H7+ 1 91.0542 -2.6
  98.0964 C6H12N+ 1 98.0964 -0.36
  99.1042 C6H13N+ 1 99.1043 -0.61
  100.112 C6H14N+ 1 100.1121 -0.56
  105.0699 C8H9+ 1 105.0699 -0.25
  116.1069 C6H14NO+ 1 116.107 -0.43
  130.0652 C9H8N+ 1 130.0651 0.8
  132.0807 C9H10N+ 1 132.0808 -0.19
  144.0811 C10H10N+ 1 144.0808 1.97
  158.0964 C11H12N+ 1 158.0964 -0.04
  159.1041 C11H13N+ 1 159.1043 -1.2
  172.1122 C12H14N+ 1 172.1121 0.95
  180.0805 C13H10N+ 1 180.0808 -1.36
  193.0885 C14H11N+ 1 193.0886 -0.26
  194.0964 C14H12N+ 1 194.0964 -0.03
  195.1043 C14H13N+ 1 195.1043 0
  206.0961 C15H12N+ 1 206.0964 -1.44
  207.1044 C15H13N+ 1 207.1043 0.58
  208.112 C15H14N+ 1 208.1121 -0.17
  220.1118 C16H14N+ 1 220.1121 -1.21
  221.1198 C16H15N+ 1 221.1199 -0.37
  222.1275 C16H16N+ 1 222.1277 -1.06
  224.1065 C15H14NO+ 1 224.107 -2.23
  226.1227 C15H16NO+ 1 226.1226 0.35
  234.1278 C17H16N+ 1 234.1277 0.19
  235.1354 C17H17N+ 1 235.1356 -0.73
  248.1434 C18H18N+ 1 248.1434 -0.02
  249.1511 C18H19N+ 1 249.1512 -0.29
  250.159 C18H20N+ 1 250.159 -0.26
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0542 3576761 8
  56.0494 3795238.2 9
  58.0651 49667964 119
  60.0444 7078013 16
  70.0651 2288703.2 5
  71.0729 34373992 82
  84.0808 11260268 27
  85.0886 5497180.5 13
  86.0964 327538240 785
  91.054 1598629 3
  98.0964 5030135.5 12
  99.1042 3526750.8 8
  100.112 4338582.5 10
  105.0699 2943965.8 7
  116.1069 347901984 834
  130.0652 1096769 2
  132.0807 1818689.5 4
  144.0811 952811.3 2
  158.0964 822855.6 1
  159.1041 583961.2 1
  172.1122 2240918 5
  180.0805 1055316 2
  193.0885 48191584 115
  194.0964 2181266.8 5
  195.1043 44271632 106
  206.0961 1941956 4
  207.1044 1558362.6 3
  208.112 416392000 999
  220.1118 828941.4 1
  221.1198 887115.7 2
  222.1275 887139.5 2
  224.1065 472215.4 1
  226.1227 821124.4 1
  234.1278 6788965.5 16
  235.1354 1810258 4
  248.1434 4624901.5 11
  249.1511 12766701 30
  250.159 61613860 147
//