ACCESSION: MSBNK-UFZ-UF410701
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE: 55; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-014i-0590000000-672fd8694805c0cb705b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.01
79.0542 C6H7+ 1 79.0542 0.09
83.0492 C5H7O+ 1 83.0491 0.68
86.0601 C4H8NO+ 1 86.06 0.4
91.0542 C7H7+ 1 91.0542 -0.71
92.0495 C6H6N+ 1 92.0495 0.42
93.0337 C6H5O+ 1 93.0335 2.62
95.0605 C5H7N2+ 1 95.0604 1.19
96.0443 C5H6NO+ 1 96.0444 -0.81
96.0683 C5H8N2+ 1 96.0682 0.79
98.0601 C5H8NO+ 1 98.06 0.67
103.0543 C8H7+ 1 103.0542 0.82
104.0496 C7H6N+ 1 104.0495 1.33
105.0335 C7H5O+ 1 105.0335 0.25
105.0448 C6H5N2+ 1 105.0447 0.88
106.0651 C7H8N+ 1 106.0651 0.16
107.0605 C6H7N2+ 1 107.0604 0.88
111.0441 C6H7O2+ 1 111.0441 0.43
117.0573 C8H7N+ 1 117.0573 -0.32
117.07 C9H9+ 1 117.0699 0.77
118.0653 C8H8N+ 1 118.0651 1.6
119.0854 C9H11+ 1 119.0855 -0.83
120.0446 C7H6NO+ 1 120.0444 1.72
120.081 C8H10N+ 1 120.0808 1.65
130.0653 C9H8N+ 1 130.0651 0.97
131.06 C8H7N2+ 1 131.0604 -2.65
131.0731 C9H9N+ 1 131.073 1.17
132.0683 C8H8N2+ 1 132.0682 0.59
132.0809 C9H10N+ 1 132.0808 0.56
133.0522 C8H7NO+ 1 133.0522 -0.32
133.0764 C8H9N2+ 1 133.076 3.08
139.0505 C6H7N2O2+ 1 139.0502 2.33
142.0652 C10H8N+ 1 142.0651 0.3
144.081 C10H10N+ 1 144.0808 1.39
145.0652 C10H9O+ 1 145.0648 2.86
145.0764 C9H9N2+ 1 145.076 2.63
145.0887 C10H11N+ 1 145.0886 0.4
146.06 C9H8NO+ 1 146.06 -0.3
146.0839 C9H10N2+ 1 146.0838 0.39
146.0966 C10H12N+ 1 146.0964 0.89
147.0919 C9H11N2+ 1 147.0917 1.28
148.0757 C9H10NO+ 1 148.0757 0.15
149.0713 C8H9N2O+ 1 149.0709 2.18
156.0681 C10H8N2+ 1 156.0682 -0.52
157.0527 C10H7NO+ 1 157.0522 3.17
158.0602 C10H8NO+ 1 158.06 0.89
159.0918 C10H11N2+ 1 159.0917 1
160.0763 C10H10NO+ 1 160.0757 3.67
160.0996 C10H12N2+ 1 160.0995 0.49
161.1075 C10H13N2+ 1 161.1073 1.01
171.0554 C10H7N2O+ 1 171.0553 0.81
171.0922 C11H11N2+ 1 171.0917 3.07
172.0631 C10H8N2O+ 1 172.0631 -0.11
172.0757 C11H10NO+ 1 172.0757 0.23
173.0712 C10H9N2O+ 1 173.0709 1.71
174.079 C10H10N2O+ 1 174.0788 1.24
185.0711 C11H9N2O+ 1 185.0709 1.02
186.0553 C11H8NO2+ 1 186.055 1.68
187.0868 C11H11N2O+ 1 187.0866 1.12
188.0951 C11H12N2O+ 1 188.0944 3.43
189.1025 C11H13N2O+ 1 189.1022 1.13
199.0868 C12H11N2O+ 1 199.0866 0.89
200.0583 C11H8N2O2+ 1 200.058 1.37
202.074 C11H10N2O2+ 1 202.0737 1.47
215.0817 C12H11N2O2+ 1 215.0815 1.11
217.0972 C12H13N2O2+ 1 217.0972 0.43
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
77.0386 14318 6
79.0542 4648.9 2
83.0492 120050.1 56
86.0601 21429.6 10
91.0542 8233.8 3
92.0495 12920.2 6
93.0337 3642.4 1
95.0605 3816.1 1
96.0443 7105.7 3
96.0683 15796 7
98.0601 73614.9 34
103.0543 3077.4 1
104.0496 29658.9 13
105.0335 14883.8 7
105.0448 4971.9 2
106.0651 252908.9 119
107.0605 28663.2 13
111.0441 322291.6 151
117.0573 7419.4 3
117.07 7486.7 3
118.0653 35974 16
119.0854 8650.1 4
120.0446 7461.5 3
120.081 16495.4 7
130.0653 44819.3 21
131.06 3409.7 1
131.0731 33335.9 15
132.0683 20152.5 9
132.0809 13273.1 6
133.0522 3632.7 1
133.0764 5488.9 2
139.0505 7263 3
142.0652 16713.7 7
144.081 39107.4 18
145.0652 12821.4 6
145.0764 8440.8 3
145.0887 6281.5 2
146.06 2979 1
146.0839 21243.1 10
146.0966 11805.6 5
147.0919 130921.5 61
148.0757 5557.1 2
149.0713 17933.6 8
156.0681 3795.1 1
157.0527 6414.2 3
158.0602 15146.1 7
159.0918 59453.1 28
160.0763 4079.2 1
160.0996 20664.6 9
161.1075 18114.8 8
171.0554 3178.4 1
171.0922 5033.2 2
172.0631 12992.2 6
172.0757 11039.1 5
173.0712 5024.1 2
174.079 40178.2 18
185.0711 10383.5 4
186.0553 15657.4 7
187.0868 29140.7 13
188.0951 12365.1 5
189.1025 130741.7 61
199.0868 30512.3 14
200.0583 42102.2 19
202.074 35598.2 16
215.0817 573413.9 270
217.0972 2120897 999
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