ACCESSION: MSBNK-Eawag-EA023613
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-001i-9300000000-a9f0933b27c66b80e639
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.27
68.0495 C4H6N+ 1 68.0495 0.65
77.0386 C6H5+ 1 77.0386 0.3
83.0604 C4H7N2+ 1 83.0604 0.55
85.0762 C4H9N2+ 1 85.076 1.94
92.0495 C6H6N+ 1 92.0495 0.05
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.3
104.0495 C7H6N+ 1 104.0495 0.52
105.0447 C6H5N2+ 1 105.0447 0.15
106.0652 C7H8N+ 1 106.0651 0.23
118.0651 C8H8N+ 1 118.0651 0.04
119.0604 C7H7N2+ 1 119.0604 0.3
128.0495 C9H6N+ 1 128.0495 0.03
130.0651 C9H8N+ 1 130.0651 -0.27
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0444 C8H6NO+ 1 132.0444 0.07
132.0808 C9H10N+ 1 132.0808 0.34
144.0681 C9H8N2+ 1 144.0682 -0.55
144.0808 C10H10N+ 1 144.0808 0.24
145.076 C9H9N2+ 1 145.076 -0.38
145.089 C10H11N+ 1 145.0886 2.75
146.06 C9H8NO+ 1 146.06 -0.14
158.0599 C10H8NO+ 1 158.06 -0.76
159.0554 C9H7N2O+ 1 159.0553 0.57
159.0916 C10H11N2+ 1 159.0917 -0.16
171.0555 C10H7N2O+ 1 171.0553 1
172.063 C10H8N2O+ 1 172.0631 -0.66
185.0712 C11H9N2O+ 1 185.0709 1.41
187.0868 C11H11N2O+ 1 187.0866 1.34
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0386 13204.5 9
56.0495 383563.5 261
58.0651 7790.3 5
68.0495 4059.1 2
77.0386 211925.6 144
83.0604 1465206.6 999
85.0762 3487.7 2
92.0495 8794.5 5
94.0651 123347.3 84
95.0492 23158.5 15
104.0495 527959.7 359
105.0447 66131.9 45
106.0652 4638.2 3
118.0651 16649.4 11
119.0604 12377.4 8
128.0495 20692.8 14
130.0651 17798.2 12
131.0603 14842.2 10
132.0444 8009 5
132.0808 19244.3 13
144.0681 15992.3 10
144.0808 17690.2 12
145.076 12904.2 8
145.089 7053.3 4
146.06 22868.8 15
158.0599 3568.2 2
159.0554 5566.5 3
159.0916 44694.2 30
171.0555 14059.3 9
172.063 9976.6 6
185.0712 9680.2 6
187.0868 4843.2 3
//
