ACCESSION: MSBNK-Eawag-EA023606
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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: splash10-0f89-9500000000-4e90dbaac0857b8314d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -4.27
56.0495 C3H6N+ 1 56.0495 -0.28
68.0494 C4H6N+ 1 68.0495 -1.55
77.0386 C6H5+ 1 77.0386 -0.09
83.0604 C4H7N2+ 1 83.0604 0.79
85.0759 C4H9N2+ 1 85.076 -1
94.0651 C6H8N+ 1 94.0651 0.15
104.0495 C7H6N+ 1 104.0495 0.43
105.0446 C6H5N2+ 1 105.0447 -1.19
118.0653 C8H8N+ 1 118.0651 1.65
119.0609 C7H7N2+ 1 119.0604 4.33
130.0654 C9H8N+ 1 130.0651 1.88
131.0604 C8H7N2+ 1 131.0604 0.5
132.0442 C8H6NO+ 1 132.0444 -1.82
144.068 C9H8N2+ 1 144.0682 -1.04
144.0812 C10H10N+ 1 144.0808 3.08
145.0758 C9H9N2+ 1 145.076 -1.34
145.0884 C10H11N+ 1 145.0886 -1.45
146.06 C9H8NO+ 1 146.06 -0.14
159.0542 C7H5N5+ 1 159.0539 1.4
159.0918 C10H11N2+ 1 159.0917 0.91
171.0553 C10H7N2O+ 1 171.0553 0.24
172.0634 C10H8N2O+ 1 172.0631 1.83
185.0703 C11H9N2O+ 1 185.0709 -3.62
187.0855 C9H9N5+ 1 187.0852 1.19
189.089 C10H11N3O+ 1 189.0897 -3.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0384 13118.8 6
56.0495 581616.8 271
68.0494 13754.1 6
77.0386 153766.5 71
83.0604 2141035.6 999
85.0759 44484.3 20
94.0651 210893.2 98
104.0495 1226287.4 572
105.0446 66568.6 31
118.0653 30185.4 14
119.0609 17936.8 8
130.0654 29053.2 13
131.0604 35612.7 16
132.0442 27063.2 12
144.068 17044.4 7
144.0812 20086.2 9
145.0758 35770.6 16
145.0884 20150.2 9
146.06 77194 36
159.0542 25119.8 11
159.0918 211403.3 98
171.0553 21174.4 9
172.0634 36741.7 17
185.0703 22433.2 10
187.0855 21080.6 9
189.089 20843.7 9
//
