ACCESSION: MSBNK-Eawag-EQ362309
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3623

CH$NAME: Norsertraline
CH$NAME: 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-
CH$NAME: 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₅Cl₂N
CH$EXACT_MASS: 291.05815
CH$SMILES: C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N
CH$IUPAC: InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2
CH$LINK: CAS 87857-41-8
CH$LINK: PUBCHEM CID:577181
CH$LINK: INCHIKEY SRPXSILJHWNFMK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 501757

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 275.0379
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0654
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$SPLASH: splash10-01w0-9200000000-9da1f766dcabe8240041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0386 C4H5+ 1 53.0386 0.06
  61.0072 C5H+ 1 61.0073 -1.09
  62.015 C5H2+ 1 62.0151 -1.15
  63.0228 C5H3+ 1 63.0229 -1.21
  65.0385 C5H5+ 1 65.0386 -0.87
  72.9839 C3H2Cl+ 1 72.984 -1.43
  74.015 C6H2+ 1 74.0151 -1.91
  74.9994 C3H4Cl+ 1 74.9996 -2.59
  75.0228 C6H3+ 1 75.0229 -1.69
  76.0306 C6H4+ 1 76.0308 -1.47
  77.0384 C6H5+ 1 77.0386 -2.42
  78.0463 C6H6+ 1 78.0464 -1.56
  82.9449 CHCl2+ 1 82.945 -1.59
  86.015 C7H2+ 1 86.0151 -1.64
  87.0228 C7H3+ 1 87.0229 -1.11
  88.0306 C7H4+ 1 88.0308 -1.38
  89.0385 C7H5+ 1 89.0386 -1.31
  91.0541 C7H7+ 1 91.0542 -1.17
  95.049 C6H7O+ 1 95.0491 -1.49
  96.9839 C5H2Cl+ 1 96.984 -0.87
  98.9995 C5H4Cl+ 1 98.9996 -1.25
  102.0463 C8H6+ 1 102.0464 -1.09
  105.0447 C6H5N2+ 1 105.0447 -0.61
  106.9448 C3HCl2+ 1 106.945 -1.79
  115.054 C9H7+ 1 115.0542 -1.62
  122.9994 C7H4Cl+ 1 122.9996 -1.34
  124.0073 C7H5Cl+ 1 124.0074 -0.72
  126.0463 C10H6+ 1 126.0464 -1.04
  127.054 C10H7+ 1 127.0542 -1.71
  128.0619 C10H8+ 1 128.0621 -1.18
  129.0445 C8H5N2+ 1 129.0447 -1.43
  132.9604 C5H3Cl2+ 1 132.9606 -1.89
  145.0646 C7H12ClN+ 1 145.0653 -4.95
  152.0617 C12H8+ 1 152.0621 -2.31
  155.0603 C10H7N2+ 1 155.0604 -0.67
  163.054 C13H7+ 1 163.0542 -1.27
  164.0618 C13H8+ 1 164.0621 -1.41
  176.0618 C14H8+ 1 176.0621 -1.43
  188.0616 C15H8+ 1 188.0621 -2.56
  189.0696 C15H9+ 1 189.0699 -1.46
  200.0617 C16H8+ 1 200.0621 -1.81
  201.0696 C16H9+ 1 201.0699 -1.23
  202.0774 C16H10+ 1 202.0777 -1.25
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0151 71609.8 29
  51.0229 188490.4 76
  53.0386 45766.3 18
  61.0072 96050.6 39
  62.015 610374.6 248
  63.0228 1289834.1 524
  65.0385 141722.3 57
  72.9839 2021041.4 822
  74.015 56660.4 23
  74.9994 30787.5 12
  75.0228 133328.5 54
  76.0306 63224.6 25
  77.0384 71967.7 29
  78.0463 167261.4 68
  82.9449 220976.9 89
  86.015 48428.8 19
  87.0228 133564.8 54
  88.0306 216582.3 88
  89.0385 2455589 999
  91.0541 31467.9 12
  95.049 155354.7 63
  96.9839 458541.4 186
  98.9995 205321.8 83
  102.0463 280153.3 113
  105.0447 128964.1 52
  106.9448 79869.4 32
  115.054 85732.5 34
  122.9994 241520.6 98
  124.0073 15693.5 6
  126.0463 137681.9 56
  127.054 113859.7 46
  128.0619 423241.4 172
  129.0445 38663.3 15
  132.9604 108211.6 44
  145.0646 28921.3 11
  152.0617 13341 5
  155.0603 108472.2 44
  163.054 71474.8 29
  164.0618 10921.1 4
  176.0618 62621.6 25
  188.0616 32146.5 13
  189.0696 95481.9 38
  200.0617 51986.3 21
  201.0696 16355.4 6
  202.0774 126580.3 51
//