ACCESSION: MSBNK-Eawag-EA023605
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0f89-9710000000-462db4ec36b6306c3943
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.96
77.0386 C6H5+ 1 77.0386 0.43
83.0605 C4H7N2+ 1 83.0604 1.03
85.0761 C4H9N2+ 1 85.076 1.12
94.0652 C6H8N+ 1 94.0651 0.36
104.0496 C7H6N+ 1 104.0495 0.81
105.0452 C6H5N2+ 1 105.0447 4.34
118.065 C8H8N+ 1 118.0651 -0.81
119.0601 C7H7N2+ 1 119.0604 -2.73
130.0654 C9H8N+ 1 130.0651 1.88
131.0606 C8H7N2+ 1 131.0604 1.49
132.0445 C8H6NO+ 1 132.0444 1.21
145.0765 C9H9N2+ 1 145.076 3.41
145.0884 C10H11N+ 1 145.0886 -1.45
146.0601 C9H8NO+ 1 146.06 0.61
147.0548 C8H7N2O+ 1 147.0553 -3.06
159.0546 C9H7N2O+ 1 159.0553 -4.65
159.0917 C10H11N2+ 1 159.0917 -0.09
172.0634 C10H8N2O+ 1 172.0631 1.89
173.0711 C10H9N2O+ 1 173.0709 0.81
185.0711 C11H9N2O+ 1 185.0709 0.76
186.0784 C11H10N2O+ 1 186.0788 -1.74
187.0865 C11H11N2O+ 1 187.0866 -0.21
189.0897 C10H11N3O+ 1 189.0897 -0.07
204.1131 C11H14N3O+ 1 204.1131 0.06
213.0899 C12H11N3O+ 1 213.0897 1.06
226.097 C13H12N3O+ 1 226.0975 -2.2
228.1129 C13H14N3O+ 1 228.1131 -1.26
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 486557.4 222
58.0651 13558.4 6
77.0386 104520.6 47
83.0605 2187224.5 999
85.0761 79568.2 36
94.0652 197462.4 90
104.0496 1521339.2 694
105.0452 15416.8 7
118.065 27852.9 12
119.0601 19608.7 8
130.0654 16592.1 7
131.0606 22594.9 10
132.0445 17476.1 7
145.0765 46860.8 21
145.0884 22161.3 10
146.0601 75554.3 34
147.0548 10492.9 4
159.0546 46045.3 21
159.0917 382012.2 174
172.0634 78433.4 35
173.0711 78070.3 35
185.0711 43266 19
186.0784 31664.5 14
187.0865 147603 67
189.0897 40403 18
204.1131 222066.3 101
213.0899 51236.1 23
226.097 25988.6 11
228.1129 228434.9 104
//
