ACCESSION: MSBNK-UFZ-UF410704
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 CID
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$SPLASH: splash10-0a4s-0900000000-f50a754929d5f934997b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.2
77.0385 C6H5+ 1 77.0386 -1.18
79.0543 C6H7+ 1 79.0542 0.38
83.0491 C5H7O+ 1 83.0491 -0.06
91.0544 C7H7+ 1 91.0542 1.55
98.0602 C5H8NO+ 1 98.06 1.75
104.0499 C7H6N+ 1 104.0495 3.67
106.0651 C7H8N+ 1 106.0651 0.02
107.0604 C6H7N2+ 1 107.0604 -0.05
111.0441 C6H7O2+ 1 111.0441 -0.05
115.0546 C9H7+ 1 115.0542 3.21
118.0652 C8H8N+ 1 118.0651 0.95
119.0856 C9H11+ 1 119.0855 0.96
120.0808 C8H10N+ 1 120.0808 0.06
130.0652 C9H8N+ 1 130.0651 0.62
131.0601 C8H7N2+ 1 131.0604 -2.06
131.0731 C9H9N+ 1 131.073 0.82
132.0682 C8H8N2+ 1 132.0682 0.35
132.0809 C9H10N+ 1 132.0808 1.14
133.0761 C8H9N2+ 1 133.076 0.79
135.0555 C7H7N2O+ 1 135.0553 1.35
142.0651 C10H8N+ 1 142.0651 0.09
144.081 C10H10N+ 1 144.0808 1.29
145.0762 C9H9N2+ 1 145.076 1.37
145.0888 C10H11N+ 1 145.0886 1.35
146.0597 C9H8NO+ 1 146.06 -2.18
146.0839 C9H10N2+ 1 146.0838 0.39
146.0966 C10H12N+ 1 146.0964 0.99
147.0917 C9H11N2+ 1 147.0917 0.35
148.0753 C9H10NO+ 1 148.0757 -2.53
149.0711 C8H9N2O+ 1 149.0709 1.16
155.0704 C8H11O3+ 1 155.0703 0.94
158.0479 C9H6N2O+ 1 158.0475 2.55
158.0602 C10H8NO+ 1 158.06 0.8
159.0554 C9H7N2O+ 1 159.0553 0.48
159.0918 C10H11N2+ 1 159.0917 0.9
160.0761 C10H10NO+ 1 160.0757 2.72
160.0994 C10H12N2+ 1 160.0995 -0.66
161.1075 C10H13N2+ 1 161.1073 1.3
168.0448 C11H6NO+ 1 168.0444 2.52
169.0766 C11H9N2+ 1 169.076 3.34
171.0553 C10H7N2O+ 1 171.0553 0.27
171.0922 C11H11N2+ 1 171.0917 2.99
172.0632 C10H8N2O+ 1 172.0631 0.6
172.0759 C11H10NO+ 1 172.0757 0.94
173.0711 C10H9N2O+ 1 173.0709 0.65
174.0791 C10H10N2O+ 1 174.0788 1.85
185.0711 C11H9N2O+ 1 185.0709 0.69
186.0552 C11H8NO2+ 1 186.055 1.26
187.0867 C11H11N2O+ 1 187.0866 0.71
188.0947 C11H12N2O+ 1 188.0944 1.49
189.1023 C11H13N2O+ 1 189.1022 0.24
197.0714 C12H9N2O+ 1 197.0709 2.18
199.0868 C12H11N2O+ 1 199.0866 0.89
200.0582 C11H8N2O2+ 1 200.058 0.68
202.0736 C11H10N2O2+ 1 202.0737 -0.19
213.0661 C12H9N2O2+ 1 213.0659 1.08
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0542 5909 12
77.0385 2484.5 5
79.0543 2245.8 4
83.0491 22141.3 47
91.0544 5312.5 11
98.0602 3385 7
104.0499 2659.1 5
106.0651 461476.2 999
107.0604 30837 66
111.0441 191440.8 414
115.0546 2073.2 4
118.0652 11588.3 25
119.0856 14042.3 30
120.0808 5787.3 12
130.0652 61818 133
131.0601 1956.2 4
131.0731 26528 57
132.0682 45321.1 98
132.0809 7616.6 16
133.0761 4227.8 9
135.0555 11256.2 24
142.0651 9899.4 21
144.081 39108.7 84
145.0762 8509 18
145.0888 11023.7 23
146.0597 1827.4 3
146.0839 17089.8 36
146.0966 17852.5 38
147.0917 436394.9 944
148.0753 2891.8 6
149.0711 14043.3 30
155.0704 2568.6 5
158.0479 2102.9 4
158.0602 13224.3 28
159.0554 11170.5 24
159.0918 50907.7 110
160.0761 5215.5 11
160.0994 5874.4 12
161.1075 12138.4 26
168.0448 4716.3 10
169.0766 7395.3 16
171.0553 5140.2 11
171.0922 5254.4 11
172.0632 34759.7 75
172.0759 15955.6 34
173.0711 13272.9 28
174.0791 15375 33
185.0711 9421.4 20
186.0552 17522.1 37
187.0867 101591.7 219
188.0947 4077.2 8
189.1023 209220.9 452
197.0714 5937.8 12
199.0868 19751.2 42
200.0582 96498.7 208
202.0736 6200.3 13
213.0661 8798.7 19
//
