ACCESSION: MSBNK-UFZ-UF410702
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a4i-2910000000-cea7f5ff0e5bd49c1e8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.01
79.0543 C6H7+ 1 79.0542 0.76
83.0492 C5H7O+ 1 83.0491 0.22
86.0601 C4H8NO+ 1 86.06 0.75
91.0543 C7H7+ 1 91.0542 0.63
92.0495 C6H6N+ 1 92.0495 0.5
93.0336 C6H5O+ 1 93.0335 1.39
95.0604 C5H7N2+ 1 95.0604 -0.1
96.0444 C5H6NO+ 1 96.0444 0.46
96.0682 C5H8N2+ 1 96.0682 -0.08
98.0601 C5H8NO+ 1 98.06 0.35
103.0543 C8H7+ 1 103.0542 0.6
104.0495 C7H6N+ 1 104.0495 0.52
105.0336 C7H5O+ 1 105.0335 1.05
105.0448 C6H5N2+ 1 105.0447 0.37
106.0651 C7H8N+ 1 106.0651 0.02
107.0603 C6H7N2+ 1 107.0604 -0.26
111.0441 C6H7O2+ 1 111.0441 0.36
115.0543 C9H7+ 1 115.0542 0.56
117.0572 C8H7N+ 1 117.0573 -0.64
117.0699 C9H9+ 1 117.0699 0.25
118.0652 C8H8N+ 1 118.0651 0.7
119.0853 C9H11+ 1 119.0855 -1.54
120.0444 C7H6NO+ 1 120.0444 -0.06
120.0808 C8H10N+ 1 120.0808 0.12
130.0652 C9H8N+ 1 130.0651 0.5
131.0603 C8H7N2+ 1 131.0604 -0.67
131.0729 C9H9N+ 1 131.073 -0.11
132.0683 C8H8N2+ 1 132.0682 0.59
132.0807 C9H10N+ 1 132.0808 -0.59
133.0524 C8H7NO+ 1 133.0522 1.06
133.0761 C8H9N2+ 1 133.076 0.33
139.0506 C6H7N2O2+ 1 139.0502 3.1
142.0652 C10H8N+ 1 142.0651 0.63
144.0809 C10H10N+ 1 144.0808 1.08
145.0647 C10H9O+ 1 145.0648 -0.61
145.0761 C9H9N2+ 1 145.076 0.74
145.0886 C10H11N+ 1 145.0886 0.19
146.0605 C9H8NO+ 1 146.06 3.04
146.084 C9H10N2+ 1 146.0838 1.12
146.0969 C10H12N+ 1 146.0964 3.19
147.0917 C9H11N2+ 1 147.0917 0.45
149.0711 C8H9N2O+ 1 149.0709 1.26
156.0684 C10H8N2+ 1 156.0682 1.14
157.0521 C10H7NO+ 1 157.0522 -0.62
158.0478 C9H6N2O+ 1 158.0475 1.88
158.0602 C10H8NO+ 1 158.06 1.18
159.0554 C9H7N2O+ 1 159.0553 0.67
159.0918 C10H11N2+ 1 159.0917 0.52
160.0757 C10H10NO+ 1 160.0757 -0.24
160.0997 C10H12N2+ 1 160.0995 1.06
161.1077 C10H13N2+ 1 161.1073 2.62
169.0758 C11H9N2+ 1 169.076 -1.26
171.0553 C10H7N2O+ 1 171.0553 0.09
171.0922 C11H11N2+ 1 171.0917 2.9
172.0634 C10H8N2O+ 1 172.0631 1.66
172.0759 C11H10NO+ 1 172.0757 1.02
173.0711 C10H9N2O+ 1 173.0709 0.92
174.0789 C10H10N2O+ 1 174.0788 0.71
185.0711 C11H9N2O+ 1 185.0709 0.77
186.0553 C11H8NO2+ 1 186.055 1.59
187.0867 C11H11N2O+ 1 187.0866 0.46
189.1024 C11H13N2O+ 1 189.1022 0.72
199.0869 C12H11N2O+ 1 199.0866 1.74
200.0582 C11H8N2O2+ 1 200.058 1.07
202.0738 C11H10N2O2+ 1 202.0737 0.79
213.0658 C12H9N2O2+ 1 213.0659 -0.35
215.0817 C12H11N2O2+ 1 215.0815 0.89
217.0973 C12H13N2O2+ 1 217.0972 0.78
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
77.0386 98161.4 188
79.0543 12490.7 24
83.0492 101405.9 195
86.0601 25378.5 48
91.0543 30554.1 58
92.0495 46311.1 89
93.0336 3622.9 6
95.0604 7294.1 14
96.0444 10624.5 20
96.0682 12163.4 23
98.0601 89656.8 172
103.0543 16274.1 31
104.0495 55802.3 107
105.0336 15832.1 30
105.0448 36265.9 69
106.0651 518998.1 999
107.0603 17108.8 32
111.0441 85656.9 164
115.0543 13109.4 25
117.0572 17278.5 33
117.0699 29244 56
118.0652 51532.9 99
119.0853 6044.1 11
120.0444 12767 24
120.0808 17491.6 33
130.0652 80628.5 155
131.0603 15187.3 29
131.0729 33243.3 63
132.0683 32909.9 63
132.0807 11519.4 22
133.0524 8282.8 15
133.0761 5965.3 11
139.0506 5595.4 10
142.0652 16717.3 32
144.0809 38827.3 74
145.0647 7481.3 14
145.0761 32259.5 62
145.0886 8979.5 17
146.0605 5280.4 10
146.084 22459.4 43
146.0969 2881.5 5
147.0917 63208 121
149.0711 11778.1 22
156.0684 5850.9 11
157.0521 9624 18
158.0478 2704.5 5
158.0602 11831.8 22
159.0554 12258.8 23
159.0918 45037 86
160.0757 5985.4 11
160.0997 8278.5 15
161.1077 3772.4 7
169.0758 2959.8 5
171.0553 9028.4 17
171.0922 3747.3 7
172.0634 18524.1 35
172.0759 7802.1 15
173.0711 13236.5 25
174.0789 28170.3 54
185.0711 37643.4 72
186.0553 4336.8 8
187.0867 13307.4 25
189.1024 11543.3 22
199.0869 17482.3 33
200.0582 70030.8 134
202.0738 12032.2 23
213.0658 2455.7 4
215.0817 87394.4 168
217.0973 65973.1 126
//
