ACCESSION: MSBNK-Eawag-EQ362307
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00dr-5900000000-0e47f6d3d9f758583fc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0385 C4H5+ 1 53.0386 -1.26
  62.015 C5H2+ 1 62.0151 -1.8
  63.0228 C5H3+ 1 63.0229 -1.85
  65.0385 C5H5+ 1 65.0386 -1.79
  72.9838 C3H2Cl+ 1 72.984 -1.7
  74.9995 C3H4Cl+ 1 74.9996 -1.52
  77.0384 C6H5+ 1 77.0386 -2.03
  78.0463 C6H6+ 1 78.0464 -1.69
  82.9449 CHCl2+ 1 82.945 -1.59
  87.0228 C7H3+ 1 87.0229 -1.45
  88.0306 C7H4+ 1 88.0308 -1.15
  89.0384 C7H5+ 1 89.0386 -1.53
  91.0542 C7H7+ 1 91.0542 -0.84
  95.049 C6H7O+ 1 95.0491 -1.07
  96.9839 C5H2Cl+ 1 96.984 -1.07
  98.9995 C5H4Cl+ 1 98.9996 -1.36
  102.0463 C8H6+ 1 102.0464 -1
  103.0541 C8H7+ 1 103.0542 -1.42
  105.0445 C6H5N2+ 1 105.0447 -2.33
  106.9448 C3HCl2+ 1 106.945 -2.07
  108.9606 C3H3Cl2+ 1 108.9606 -0.2
  115.0541 C9H7+ 1 115.0542 -1.01
  122.9994 C7H4Cl+ 1 122.9996 -1.25
  124.0073 C7H5Cl+ 1 124.0074 -0.88
  125.0152 C7H6Cl+ 1 125.0153 -0.43
  126.0462 C10H6+ 1 126.0464 -1.36
  127.054 C10H7+ 1 127.0542 -1.47
  128.0619 C10H8+ 1 128.0621 -1.18
  129.0696 C10H9+ 1 129.0699 -1.99
  132.9605 C5H3Cl2+ 1 132.9606 -1.37
  145.0646 C7H12ClN+ 1 145.0653 -4.4
  155.0602 C10H7N2+ 1 155.0604 -0.87
  158.9761 C7H5Cl2+ 1 158.9763 -1.02
  162.0229 C10H7Cl+ 1 162.0231 -0.98
  176.0618 C14H8+ 1 176.0621 -1.32
  178.0773 C14H10+ 1 178.0777 -2.09
  189.0697 C15H9+ 1 189.0699 -1.15
  190.0778 C15H10+ 1 190.0777 0.25
  199.0306 C13H8Cl+ 1 199.0309 -1.33
  202.0776 C16H10+ 1 202.0777 -0.4
  203.0855 C16H11+ 1 203.0855 -0.18
  204.0932 C16H12+ 1 204.0934 -0.94
  225.0463 C15H10Cl+ 1 225.0466 -1.13
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0229 13684.2 4
  53.0385 10060.7 3
  62.015 43235.6 13
  63.0228 239157.2 75
  65.0385 115654.4 36
  72.9838 781486.4 247
  74.9995 46247.1 14
  77.0384 28330.4 8
  78.0463 8463.6 2
  82.9449 47954.3 15
  87.0228 37399.9 11
  88.0306 145299.7 46
  89.0384 2598414.5 824
  91.0542 225791.9 71
  95.049 48016.6 15
  96.9839 316260.4 100
  98.9995 1018746.4 323
  102.0463 53075.3 16
  103.0541 48062.1 15
  105.0445 18222.8 5
  106.9448 9784.8 3
  108.9606 12347.7 3
  115.0541 134440.6 42
  122.9994 3149485.5 999
  124.0073 850211.9 269
  125.0152 54567.6 17
  126.0462 75775.7 24
  127.054 180259 57
  128.0619 1376409.5 436
  129.0696 82790.1 26
  132.9605 591789.1 187
  145.0646 123374.8 39
  155.0602 275865.8 87
  158.9761 1410740.4 447
  162.0229 50038.9 15
  176.0618 31372.6 9
  178.0773 31812.5 10
  189.0697 161409.8 51
  190.0778 16116.5 5
  199.0306 15149 4
  202.0776 85549.8 27
  203.0855 68451.8 21
  204.0932 34404.1 10
  225.0463 11317.5 3
//