MassBank Record: HB001334

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Antipyrine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB001334
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CC1=CC(=O)N(N1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: CHEMSPIDER 2121
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.575 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-007k-0900000000-dbf5baa6dae3a6a996ba
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.26
  58.0648 C3H8N+ 1 58.0651 -4.86
  77.0384 C6H5+ 1 77.0386 -1.8
  91.0543 C7H7+ 1 91.0542 0.68
  94.0651 C6H8N+ 1 94.0651 -0.33
  96.0445 C5H6NO+ 1 96.0444 0.96
  96.0681 C5H8N2+ 1 96.0682 -0.77
  103.0543 C8H7+ 1 103.0542 1.06
  104.0494 C7H6N+ 1 104.0495 -0.31
  105.0337 C7H5O+ 1 105.0335 1.64
  105.0698 C8H9+ 1 105.0699 -0.83
  106.065 C7H8N+ 1 106.0651 -1.29
  111.0553 C5H7N2O+ 1 111.0553 0.21
  115.0543 C9H7+ 1 115.0542 0.28
  117.0574 C8H7N+ 1 117.0573 1.19
  117.0698 C9H9+ 1 117.0699 -0.53
  118.0651 C8H8N+ 1 118.0651 0.03
  119.0603 C7H7N2+ 1 119.0604 -0.69
  120.0808 C8H10N+ 1 120.0808 0.3
  129.07 C10H9+ 1 129.0699 0.92
  130.0652 C9H8N+ 1 130.0651 0.34
  131.0729 C9H9N+ 1 131.073 -0.02
  132.0808 C9H10N+ 1 132.0808 -0.15
  133.0519 C8H7NO+ 1 133.0522 -2.27
  133.076 C8H9N2+ 1 133.076 -0.13
  134.0964 C9H12N+ 1 134.0964 0.06
  135.0552 C7H7N2O+ 1 135.0553 -0.31
  144.0808 C10H10N+ 1 144.0808 0.38
  145.0649 C10H9O+ 1 145.0648 1.05
  145.0886 C10H11N+ 1 145.0886 -0.15
  146.0838 C9H10N2+ 1 146.0838 -0.02
  146.0964 C10H12N+ 1 146.0964 -0.14
  147.0916 C9H11N2+ 1 147.0917 -0.22
  148.0756 C9H10NO+ 1 148.0757 -0.38
  149.0709 C8H9N2O+ 1 149.0709 -0.36
  154.0649 C11H8N+ 1 154.0651 -1.75
  157.0526 C10H7NO+ 1 157.0522 2.55
  158.06 C10H8NO+ 1 158.06 -0.15
  159.0918 C10H11N2+ 1 159.0917 1.07
  160.0994 C10H12N2+ 1 160.0995 -0.84
  161.1073 C10H13N2+ 1 161.1073 0.03
  162.0914 C10H12NO+ 1 162.0913 0.64
  171.0918 C11H11N2+ 1 171.0917 0.48
  172.0757 C11H10NO+ 1 172.0757 0.08
  174.0788 C10H10N2O+ 1 174.0788 0.05
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0492 22000.599609375 16.0
  58.0648 36057.5 26.0
  77.0384 9485.099609375 7.0
  91.0543 30572.80078125 22.0
  94.0651 9172.099609375 6.0
  96.0445 24787.599609375 18.0
  96.0681 44490.5 32.0
  103.0543 26444.30078125 19.0
  104.0494 89437.296875 66.0
  105.0337 16390.30078125 12.0
  105.0698 21796.900390625 16.0
  106.065 21729.099609375 16.0
  111.0553 37207.8984375 27.0
  115.0543 13287.5 9.0
  117.0574 43913.30078125 32.0
  117.0698 44875.5 33.0
  118.0651 303844.0 224.0
  119.0603 14760.400390625 10.0
  120.0808 354066.0 261.0
  129.07 32871.1015625 24.0
  130.0652 447040.0 330.0
  131.0729 1350110.0 999.0
  132.0808 326697.0 241.0
  133.0519 28627.900390625 21.0
  133.076 148757.0 110.0
  134.0964 36391.30078125 26.0
  135.0552 50451.0 37.0
  144.0808 1125460.0 832.0
  145.0649 110286.0 81.0
  145.0886 28893.599609375 21.0
  146.0838 858243.0 635.0
  146.0964 686037.0 507.0
  147.0916 797636.0 590.0
  148.0756 183406.0 135.0
  149.0709 34911.19921875 25.0
  154.0649 11024.400390625 8.0
  157.0526 10714.400390625 7.0
  158.06 69883.5 51.0
  159.0918 15261.599609375 11.0
  160.0994 33107.30078125 24.0
  161.1073 1136910.0 841.0
  162.0914 58060.5 42.0
  171.0918 19056.19921875 14.0
  172.0757 529019.0 391.0
  174.0788 449079.0 332.0
//