ACCESSION: MSBNK-UFZ-UF410703
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4107
CH$NAME: 4-Formyl-antipyrine
CH$NAME: 1,5-Dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2
CH$EXACT_MASS: 216.0899
CH$SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
950-81-2
CH$LINK: PUBCHEM
CID:70371
CH$LINK: INCHIKEY
QFYZFYDOEJZMDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
63552
CH$LINK: COMPTOX
DTXSID10241720
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.922 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0972
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-014i-0490000000-b689856498c4e4c8f34b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.76
83.0492 C5H7O+ 1 83.0491 1.14
106.0652 C7H8N+ 1 106.0651 0.67
107.0605 C6H7N2+ 1 107.0604 1.23
111.0441 C6H7O2+ 1 111.0441 0.84
118.0651 C8H8N+ 1 118.0651 -0.34
119.0858 C9H11+ 1 119.0855 2.31
120.0812 C8H10N+ 1 120.0808 3.49
130.0653 C9H8N+ 1 130.0651 1.09
131.0732 C9H9N+ 1 131.073 1.76
132.0683 C8H8N2+ 1 132.0682 1.05
132.0804 C9H10N+ 1 132.0808 -2.79
135.0556 C7H7N2O+ 1 135.0553 2.25
142.0651 C10H8N+ 1 142.0651 -0.13
144.081 C10H10N+ 1 144.0808 1.39
145.0761 C9H9N2+ 1 145.076 0.63
145.0889 C10H11N+ 1 145.0886 1.77
146.0841 C9H10N2+ 1 146.0838 1.54
146.0968 C10H12N+ 1 146.0964 2.46
147.0918 C9H11N2+ 1 147.0917 1.08
149.071 C8H9N2O+ 1 149.0709 0.44
155.0705 C8H11O3+ 1 155.0703 1.24
158.0607 C10H8NO+ 1 158.06 4.37
159.0556 C9H7N2O+ 1 159.0553 1.82
159.0919 C10H11N2+ 1 159.0917 1.67
160.076 C10H10NO+ 1 160.0757 1.76
161.1076 C10H13N2+ 1 161.1073 1.77
169.0764 C11H9N2+ 1 169.076 2.08
171.092 C11H11N2+ 1 171.0917 1.83
172.0635 C10H8N2O+ 1 172.0631 2.28
172.0757 C11H10NO+ 1 172.0757 -0.04
173.0711 C10H9N2O+ 1 173.0709 1.18
174.0791 C10H10N2O+ 1 174.0788 1.67
185.071 C11H9N2O+ 1 185.0709 0.11
186.0553 C11H8NO2+ 1 186.055 2.09
187.0869 C11H11N2O+ 1 187.0866 1.61
189.1025 C11H13N2O+ 1 189.1022 1.13
197.0714 C12H9N2O+ 1 197.0709 2.57
199.0872 C12H11N2O+ 1 199.0866 3.12
200.0584 C11H8N2O2+ 1 200.058 1.75
202.074 C11H10N2O2+ 1 202.0737 1.7
213.0661 C12H9N2O2+ 1 213.0659 1.01
215.082 C12H11N2O2+ 1 215.0815 2.31
217.0972 C12H13N2O2+ 1 217.0972 0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
77.0384 3604.4 1
83.0492 11682.8 3
106.0652 360646.6 114
107.0605 22238 7
111.0441 134271.2 42
118.0651 10491 3
119.0858 11839.7 3
120.0812 3836.4 1
130.0653 48207.1 15
131.0732 14983.5 4
132.0683 39680.2 12
132.0804 3312.3 1
135.0556 10753.4 3
142.0651 4811.9 1
144.081 30400.6 9
145.0761 7293.9 2
145.0889 8250.9 2
146.0841 9625.4 3
146.0968 11420 3
147.0918 324164.2 103
149.071 10561.6 3
155.0705 3402.1 1
158.0607 10270.9 3
159.0556 8606 2
159.0919 33406.1 10
160.076 4025.1 1
161.1076 6648.8 2
169.0764 5793.7 1
171.092 3381.2 1
172.0635 26505.7 8
172.0757 8488.5 2
173.0711 8168.1 2
174.0791 10485.6 3
185.071 4787.2 1
186.0553 10572.7 3
187.0869 72475.4 23
189.1025 151976.5 48
197.0714 5040.3 1
199.0872 15031.3 4
200.0584 68670.7 21
202.074 4957.7 1
213.0661 5859.7 1
215.082 33116.7 10
217.0972 3135426 999
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