ACCESSION: EA023605
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 59166
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.26
  58.0651 1 C3H8N+ 58.0651 -0.96
  77.0386 1 C6H5+ 77.0386 0.43
  83.0605 1 C4H7N2+ 83.0604 1.03
  85.0761 1 C4H9N2+ 85.076 1.12
  94.0652 1 C6H8N+ 94.0651 0.36
  104.0496 1 C7H6N+ 104.0495 0.81
  105.0452 1 C6H5N2+ 105.0447 4.34
  118.065 1 C8H8N+ 118.0651 -0.81
  119.0601 1 C7H7N2+ 119.0604 -2.73
  130.0654 1 C9H8N+ 130.0651 1.88
  131.0606 1 C8H7N2+ 131.0604 1.49
  132.0445 1 C8H6NO+ 132.0444 1.21
  145.0765 1 C9H9N2+ 145.076 3.41
  145.0884 1 C10H11N+ 145.0886 -1.45
  146.0601 1 C9H8NO+ 146.06 0.61
  147.0548 1 C8H7N2O+ 147.0553 -3.06
  159.0546 1 C9H7N2O+ 159.0553 -4.65
  159.0917 1 C10H11N2+ 159.0917 -0.09
  172.0634 1 C10H8N2O+ 172.0631 1.89
  173.0711 1 C10H9N2O+ 173.0709 0.81
  185.0711 1 C11H9N2O+ 185.0709 0.76
  186.0784 1 C11H10N2O+ 186.0788 -1.74
  187.0865 1 C11H11N2O+ 187.0866 -0.21
  189.0897 1 C10H11N3O+ 189.0897 -0.07
  204.1131 1 C11H14N3O+ 204.1131 0.06
  213.0899 1 C12H11N3O+ 213.0897 1.06
  226.097 1 C13H12N3O+ 226.0975 -2.2
  228.1129 1 C13H14N3O+ 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
