ACCESSION: MSBNK-Eawag-EA023607
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-001i-9300000000-317dea7ebe7e24f68b14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.27
77.0386 C6H5+ 1 77.0386 0.04
83.0605 C4H7N2+ 1 83.0604 1.03
92.0495 C6H6N+ 1 92.0495 0.26
94.0652 C6H8N+ 1 94.0651 0.58
95.0491 C6H7O+ 1 95.0491 0.09
104.0495 C7H6N+ 1 104.0495 0.71
105.0448 C6H5N2+ 1 105.0447 0.72
118.0651 C8H8N+ 1 118.0651 0.04
119.0603 C7H7N2+ 1 119.0604 -0.29
128.0493 C9H6N+ 1 128.0495 -1.22
130.0652 C9H8N+ 1 130.0651 0.65
131.061 C8H7N2+ 1 131.0604 4.7
132.0805 C9H10N+ 1 132.0808 -2.31
144.0677 C9H8N2+ 1 144.0682 -3.68
144.0805 C10H10N+ 1 144.0808 -2.12
145.0758 C9H9N2+ 1 145.076 -1.48
146.0597 C9H8NO+ 1 146.06 -2.33
159.0921 C10H11N2+ 1 159.0917 2.55
171.0548 C10H7N2O+ 1 171.0553 -2.74
172.0629 C10H8N2O+ 1 172.0631 -1.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0386 26417.7 12
56.0495 543134.1 260
58.0651 20724.1 9
77.0386 287219.2 137
83.0605 2082074.7 999
92.0495 15460.9 7
94.0652 188873.9 90
95.0491 32547.4 15
104.0495 747140.5 358
105.0448 77877.6 37
118.0651 25673.7 12
119.0603 14257.3 6
128.0493 24932 11
130.0652 17072.2 8
131.061 17700.6 8
132.0805 26496.1 12
144.0677 30106.5 14
144.0805 28372.6 13
145.0758 13155.9 6
146.0597 31005.3 14
159.0921 80234.9 38
171.0548 28202.8 13
172.0629 13212.9 6
//
