ACCESSION: MSBNK-Eawag-EA023612
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0f89-9500000000-082317db06f595047751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -1.13
68.0497 C4H6N+ 1 68.0495 3.89
77.0386 C6H5+ 1 77.0386 -0.09
83.0604 C4H7N2+ 1 83.0604 0.18
85.076 C4H9N2+ 1 85.076 0.3
92.0494 C6H6N+ 1 92.0495 -0.6
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.64
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 -0.71
118.0653 C8H8N+ 1 118.0651 1.31
119.0604 C7H7N2+ 1 119.0604 -0.04
128.0494 C9H6N+ 1 128.0495 -0.67
130.0651 C9H8N+ 1 130.0651 -0.2
131.0602 C8H7N2+ 1 131.0604 -1.26
132.0443 C8H6NO+ 1 132.0444 -0.53
144.0683 C9H8N2+ 1 144.0682 0.49
144.0806 C10H10N+ 1 144.0808 -1.08
145.076 C9H9N2+ 1 145.076 -0.38
145.089 C10H11N+ 1 145.0886 2.48
146.0599 C9H8NO+ 1 146.06 -1.03
159.0553 C9H7N2O+ 1 159.0553 0.26
159.0916 C10H11N2+ 1 159.0917 -0.47
171.0556 C10H7N2O+ 1 171.0553 1.58
172.0631 C10H8N2O+ 1 172.0631 0.15
173.0709 C10H9N2O+ 1 173.0709 -0.52
185.0707 C11H9N2O+ 1 185.0709 -1.29
186.0784 C11H10N2O+ 1 186.0788 -1.74
187.0864 C11H11N2O+ 1 187.0866 -1.12
189.0901 C10H11N3O+ 2 189.0897 2.26
213.0902 C12H11N3O+ 1 213.0897 2.61
226.0974 C13H12N3O+ 1 226.0975 -0.61
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0495 407691.5 229
58.0651 15063.8 8
68.0497 8280.9 4
77.0386 139413.1 78
83.0604 1771070.8 999
85.076 23538.8 13
92.0494 11630.2 6
94.0651 165262.5 93
95.0491 10872.4 6
104.0495 939672.5 530
105.0447 33110.6 18
118.0653 13764.1 7
119.0604 19228 10
128.0494 10525.1 5
130.0651 12411.3 7
131.0602 30330.1 17
132.0443 15849.5 8
144.0683 14462.1 8
144.0806 19875.6 11
145.076 21827.5 12
145.089 11062.1 6
146.0599 47097.4 26
159.0553 17866.8 10
159.0916 182083.4 102
171.0556 18048.1 10
172.0631 39491.7 22
173.0709 12614.9 7
185.0707 21877.8 12
186.0784 17180 9
187.0864 12472.4 7
189.0901 12688.6 7
213.0902 9987.5 5
226.0974 10050.2 5
//
