ACCESSION: MSBNK-Eawag-EA023611
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 236
CH$NAME: 4-Acetamidoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H15N3O2
CH$EXACT_MASS: 245.1164
CH$SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
CH$LINK: CAS
83-15-8
CH$LINK: PUBCHEM
CID:65743
CH$LINK: INCHIKEY
OIAGWXKSCXPNNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59166
CH$LINK: COMPTOX
DTXSID40232106
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 246.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f89-9810000000-1918c0046f0b05039484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 0.25
68.0494 C4H6N+ 1 68.0495 -0.82
77.0386 C6H5+ 1 77.0386 0.17
83.0604 C4H7N2+ 1 83.0604 0.67
85.076 C4H9N2+ 1 85.076 -0.06
94.0651 C6H8N+ 1 94.0651 -0.06
96.0808 C6H10N+ 1 96.0808 0.15
104.0495 C7H6N+ 1 104.0495 0.52
105.0447 C6H5N2+ 1 105.0447 0.05
106.0651 C7H8N+ 1 106.0651 -0.24
111.0553 C5H7N2O+ 1 111.0553 -0.17
118.0649 C8H8N+ 1 118.0651 -1.57
119.0604 C7H7N2+ 1 119.0604 0.3
130.0654 C9H8N+ 1 130.0651 2.11
131.0602 C8H7N2+ 1 131.0604 -0.95
132.0444 C8H6NO+ 1 132.0444 0.3
144.0688 C9H8N2+ 1 144.0682 4.1
144.0809 C10H10N+ 1 144.0808 0.79
145.076 C9H9N2+ 1 145.076 -0.03
145.0887 C10H11N+ 1 145.0886 0.68
146.06 C9H8NO+ 1 146.06 -0.21
158.0605 C10H8NO+ 1 158.06 2.97
159.0553 C9H7N2O+ 1 159.0553 0
159.0917 C10H11N2+ 1 159.0917 0.1
171.0557 C10H7N2O+ 1 171.0553 2.64
171.0915 C11H11N2+ 1 171.0917 -1.31
172.0632 C10H8N2O+ 1 172.0631 0.32
173.071 C10H9N2O+ 1 173.0709 0.24
185.0709 C11H9N2O+ 1 185.0709 -0.21
186.0784 C11H10N2O+ 1 186.0788 -2.17
187.0865 C11H11N2O+ 1 187.0866 -0.32
189.0896 C10H11N3O+ 1 189.0897 -0.23
200.1176 C12H14N3+ 1 200.1182 -3.02
204.1131 C11H14N3O+ 1 204.1131 0.01
213.0895 C12H11N3O+ 1 213.0897 -0.77
226.0974 C13H12N3O+ 1 226.0975 -0.52
228.1131 C13H14N3O+ 1 228.1131 -0.26
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0495 407651.8 219
58.0651 8186.5 4
68.0494 9381.2 5
77.0386 93840.8 50
83.0604 1855119.1 999
85.076 67543.9 36
94.0651 170085.3 91
96.0808 10882.7 5
104.0495 1328400 715
105.0447 19678.4 10
106.0651 8486.8 4
111.0553 20931.7 11
118.0649 21534.5 11
119.0604 16314.8 8
130.0654 12375.6 6
131.0602 19192.1 10
132.0444 16185.5 8
144.0688 8118.5 4
144.0809 16329.9 8
145.076 57830.1 31
145.0887 22234 11
146.06 76817.5 41
158.0605 17896.9 9
159.0553 33644 18
159.0917 323187 174
171.0557 17622.6 9
171.0915 13571.8 7
172.0632 66893.4 36
173.071 68510.6 36
185.0709 32340 17
186.0784 18275.8 9
187.0865 113807.5 61
189.0896 31486 16
200.1176 9795.1 5
204.1131 199857.4 107
213.0895 36149.2 19
226.0974 11533.3 6
228.1131 209552.7 112
//
