ACCESSION: MSBNK-LCSB-LU071204
RECORD_TITLE: Trazodone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 712
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6996
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6993
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Trazodone
CH$NAME: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂ClN₅O
CH$EXACT_MASS: 371.1513
CH$SMILES: ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
CH$LINK: CAS 25332-39-2
CH$LINK: CHEBI 9654
CH$LINK: KEGG C07156
CH$LINK: PUBCHEM CID:5533
CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5332

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.407 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2793558.8125
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 2.99.2

PK$SPLASH: splash10-0002-1900000000-2ceb4a6ce24988e27293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.07
  56.0495 C3H6N+ 1 56.0495 0.57
  69.0448 C3H5N2+ 1 69.0447 0.86
  70.0287 C3H4NO+ 2 70.0287 -1.07
  70.0651 C4H8N+ 1 70.0651 -0.2
  78.0336 C5H4N+ 1 78.0338 -2.67
  80.0495 C5H6N+ 1 80.0495 -0.21
  82.0289 C4H4NO+ 2 82.0287 1.88
  92.037 C5H4N2+ 1 92.0369 0.93
  93.0448 C5H5N2+ 1 93.0447 0.77
  94.0526 C5H6N2+ 1 94.0525 0.38
  95.0364 C5H5NO+ 3 95.0366 -1.87
  95.0605 C5H7N2+ 1 95.0604 0.96
  96.0444 C5H6NO+ 3 96.0444 0.16
  105.0447 C6H5N2+ 1 105.0447 0.12
  106.0651 C7H8N+ 1 106.0651 -0.45
  107.0604 C6H7N2+ 1 107.0604 0.05
  110.0601 C6H8NO+ 3 110.06 0.76
  111.0553 C5H7N2O+ 3 111.0553 -0.29
  116.0495 C8H6N+ 1 116.0495 -0.22
  117.0572 C8H7N+ 1 117.0573 -1.03
  118.0652 C8H8N+ 1 118.0651 0.5
  119.0603 C7H7N2+ 1 119.0604 -0.28
  119.0731 C8H9N+ 1 119.073 1.56
  120.032 C6H4N2O+ 4 120.0318 1.54
  120.0556 C6H6N3+ 2 120.0556 -0.35
  120.0683 C7H8N2+ 2 120.0682 0.77
  120.0807 C8H10N+ 1 120.0808 -0.65
  121.0397 C6H5N2O+ 4 121.0396 0.37
  121.0761 C7H9N2+ 2 121.076 0.23
  123.0553 C6H7N2O+ 4 123.0553 0.43
  131.0605 C8H7N2+ 2 131.0604 0.64
  132.0682 C8H8N2+ 2 132.0682 0.31
  133.0761 C8H9N2+ 2 133.076 0.33
  134.0601 C8H8NO+ 3 134.06 0.73
  135.0427 C6H5N3O+ 3 135.0427 -0.23
  136.0505 C6H6N3O+ 3 136.0505 -0.2
  138.0106 C7H5ClN+ 3 138.0105 0.99
  148.0506 C7H6N3O+ 3 148.0505 0.22
  148.0867 C8H10N3+ 3 148.0869 -1.17
  154.0417 C8H9ClN+ 3 154.0418 -0.42
  166.0418 C9H9ClN+ 3 166.0418 0.1
  176.0819 C9H10N3O+ 3 176.0818 0.31
  180.0768 C5H13ClN4O+ 1 180.0772 -2.72
  194.0607 C10H11ClN2+ 3 194.0605 0.96
  209.084 C11H14ClN2+ 3 209.084 0.01
  237.1156 C13H18ClN2+ 3 237.1153 1.27
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  54.0338 3048.8 1
  56.0495 3419.2 1
  69.0448 4808 2
  70.0287 3326 1
  70.0651 27692.8 12
  78.0336 33640.1 14
  80.0495 33455.8 14
  82.0289 4618.1 2
  92.037 4870.5 2
  93.0448 58171.3 25
  94.0526 7937.9 3
  95.0364 4164.9 1
  95.0605 9700.3 4
  96.0444 565701.6 247
  105.0447 27919.4 12
  106.0651 10722.9 4
  107.0604 19292 8
  110.0601 14042.7 6
  111.0553 16269.5 7
  116.0495 5468.9 2
  117.0572 3536.7 1
  118.0652 15864.1 6
  119.0603 32673.3 14
  119.0731 4302.3 1
  120.032 11882.5 5
  120.0556 28899.3 12
  120.0683 6429.8 2
  120.0807 9288.5 4
  121.0397 21567.8 9
  121.0761 63636.9 27
  123.0553 37920.7 16
  131.0605 12655.5 5
  132.0682 12191.1 5
  133.0761 173993.6 76
  134.0601 18323.4 8
  135.0427 46117.2 20
  136.0505 28638.4 12
  138.0106 4903.1 2
  148.0506 2281040.5 999
  148.0867 555193.1 243
  154.0417 13099.7 5
  166.0418 24451.9 10
  176.0819 752658.8 329
  180.0768 32967.1 14
  194.0607 15287.2 6
  209.084 22934.1 10
  237.1156 7633.8 3
//