MassBank Record: HB001329

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Antipyrine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

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

ACCESSION: HB001329
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 5.661 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-007k-0900000000-8ab1ed84838f8899328f
PK$ANNOTATION: 55.054 C4H7+ 1 55.0542 -4.09
  58.0649 C3H8N+ 1 58.0651 -4.34
  86.0597 C4H8NO+ 1 86.06 -3.42
  91.0542 C7H7+ 1 91.0542 0.14
  95.0604 C5H7N2+ 1 95.0604 0.58
  96.0444 C5H6NO+ 1 96.0444 0.54
  96.0681 C5H8N2+ 1 96.0682 -0.79
  98.0598 C5H8NO+ 1 98.06 -2.36
  103.0543 C8H7+ 1 103.0542 1.07
  104.0495 C7H6N+ 1 104.0495 -0.01
  105.0332 C7H5O+ 1 105.0335 -3.23
  105.0699 C8H9+ 1 105.0699 0.53
  106.0649 C7H8N+ 1 106.0651 -2.11
  111.0553 C5H7N2O+ 1 111.0553 -0.1
  115.0541 C9H7+ 1 115.0542 -0.7
  117.0573 C8H7N+ 1 117.0573 -0.37
  117.0699 C9H9+ 1 117.0699 -0.13
  118.0651 C8H8N+ 1 118.0651 -0.21
  119.0603 C7H7N2+ 1 119.0604 -0.55
  120.0808 C8H10N+ 1 120.0808 -0.18
  129.0698 C10H9+ 1 129.0699 -0.26
  130.0651 C9H8N+ 1 130.0651 0.13
  131.0729 C9H9N+ 1 131.073 -0.34
  132.0807 C9H10N+ 1 132.0808 -0.44
  133.0521 C8H7NO+ 1 133.0522 -0.59
  133.0759 C8H9N2+ 1 133.076 -0.75
  134.0963 C9H12N+ 1 134.0964 -0.98
  135.0552 C7H7N2O+ 1 135.0553 -0.99
  144.0808 C10H10N+ 1 144.0808 0.17
  145.0649 C10H9O+ 1 145.0648 0.42
  145.0758 C9H9N2+ 1 145.076 -1.6
  145.0886 C10H11N+ 1 145.0886 0.28
  146.0838 C9H10N2+ 1 146.0838 -0.13
  146.0964 C10H12N+ 1 146.0964 -0.46
  147.0916 C9H11N2+ 1 147.0917 -0.55
  148.0756 C9H10NO+ 1 148.0757 -0.72
  149.0707 C8H9N2O+ 1 149.0709 -1.32
  154.0657 C11H8N+ 1 154.0651 3.95
  157.0518 C10H7NO+ 1 157.0522 -2.67
  158.06 C10H8NO+ 1 158.06 -0.05
  159.0918 C10H11N2+ 1 159.0917 0.77
  160.0995 C10H12N2+ 1 160.0995 0
  161.1072 C10H13N2+ 1 161.1073 -0.47
  162.0912 C10H12NO+ 1 162.0913 -1
  171.0916 C11H11N2+ 1 171.0917 -0.22
  172.0756 C11H10NO+ 1 172.0757 -0.36
  174.0787 C10H10N2O+ 1 174.0788 -0.49
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.054 8189.4 5
  58.0649 37390.2 24
  86.0597 7454.6 4
  91.0542 39320.1 26
  95.0604 9541.4 6
  96.0444 24022.9 15
  96.0681 45184.8 30
  98.0598 9332.4 6
  103.0543 27047.4 17
  104.0495 85526.8 56
  105.0332 10093.1 6
  105.0699 25895.7 17
  106.0649 22935.6 15
  111.0553 41188.4 27
  115.0541 9664.8 6
  117.0573 45343.9 30
  117.0699 44952.9 29
  118.0651 336276.2 223
  119.0603 8292.9 5
  120.0808 366616.5 243
  129.0698 42454.2 28
  130.0651 490252.4 325
  131.0729 1504332.9 999
  132.0807 347962 231
  133.0521 28974.8 19
  133.0759 155319.6 103
  134.0963 37175 24
  135.0552 68330.3 45
  144.0808 1164958.5 773
  145.0649 123019.9 81
  145.0758 8083.1 5
  145.0886 32643.3 21
  146.0838 909636.6 604
  146.0964 694713.6 461
  147.0916 848703.2 563
  148.0756 187545.5 124
  149.0707 33967.2 22
  154.0657 13252 8
  157.0518 16511.4 10
  158.06 78796.5 52
  159.0918 15876.1 10
  160.0995 38503.5 25
  161.1072 1181688 784
  162.0912 65898.2 43
  171.0916 24704.1 16
  172.0756 568776.7 377
  174.0787 497836.2 330
//