ACCESSION: MSBNK-LCSB-LU067554
RECORD_TITLE: Carbonyl cyanide chlorophenylhydrazone; 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 675
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 4898
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4893
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carbonyl cyanide chlorophenylhydrazone
CH$NAME: (3-Chlorophenyl)hydrazonomalononitrile
CH$NAME: 2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₅ClN₄
CH$EXACT_MASS: 204.0203
CH$SMILES: ClC1=CC=CC(NN=C(C#N)C#N)=C1
CH$IUPAC: InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
CH$LINK: CAS 555-60-2
CH$LINK: CHEBI 3259
CH$LINK: KEGG C11164
CH$LINK: PUBCHEM CID:2603
CH$LINK: INCHIKEY UGTJLJZQQFGTJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2504

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 18.007 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 203.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 203.013
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 140380847.875
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$SPLASH: splash10-0udi-2900000000-b32489376caf0b67349c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 -0.27
  65.0145 C3HN2- 1 65.0145 -0.62
  66.0098 C2N3- 1 66.0098 0.01
  80.0016 ClH3N3- 1 80.0021 -5.95
  88.0193 C6H2N- 1 88.0193 -0.22
  89.0145 C5HN2- 1 89.0145 -0.01
  93.0207 C3HN4- 1 93.0207 -0.02
  112.0193 C8H2N- 1 112.0193 0.09
  115.0301 C7H3N2- 1 115.0302 -0.5
  139.0302 C9H3N2- 1 139.0302 0.03
  140.0254 C8H2N3- 1 140.0254 0.07
  151.0068 C7H4ClN2- 1 151.0068 -0.52
  167.0366 C9H3N4- 1 167.0363 1.43
  176.002 C8H3ClN3- 1 176.0021 -0.46
  203.0129 C9H4ClN4- 1 203.013 -0.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.0067 11548389 442
  65.0145 520470.5 19
  66.0098 67291.9 2
  80.0016 221258.2 8
  88.0193 307070.9 11
  89.0145 328961 12
  93.0207 128187.6 4
  112.0193 49349.2 1
  115.0301 11684981 447
  139.0302 482067.1 18
  140.0254 377519.5 14
  151.0068 26101052 999
  167.0366 49558.6 1
  176.002 1308259.6 50
  203.0129 406726.6 15
//