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$EXACT_MASS: 188.094999999999998863131622783839702606201171875
CH$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 22000.6 16
  58.0648 36057.5 26
  77.0384 9485.1 7
  91.0543 30572.8 22
  94.0651 9172.1 6
  96.0445 24787.6 18
  96.0681 44490.5 32
  103.0543 26444.3 19
  104.0494 89437.3 66
  105.0337 16390.3 12
  105.0698 21796.9 16
  106.065 21729.1 16
  111.0553 37207.9 27
  115.0543 13287.5 9
  117.0574 43913.3 32
  117.0698 44875.5 33
  118.0651 303843.6 224
  119.0603 14760.4 10
  120.0808 354066.1 261
  129.07 32871.1 24
  130.0652 447040.1 330
  131.0729 1350109.6 999
  132.0808 326697.4 241
  133.0519 28627.9 21
  133.076 148757 110
  134.0964 36391.3 26
  135.0552 50451 37
  144.0808 1125456.5 832
  145.0649 110286.5 81
  145.0886 28893.6 21
  146.0838 858243.1 635
  146.0964 686036.9 507
  147.0916 797636.4 590
  148.0756 183405.9 135
  149.0709 34911.2 25
  154.0649 11024.4 8
  157.0526 10714.4 7
  158.06 69883.5 51
  159.0918 15261.6 11
  160.0994 33107.3 24
  161.1073 1136912.8 841
  162.0914 58060.5 42
  171.0918 19056.2 14
  172.0757 529018.8 391
  174.0788 449078.8 332
//