ACCESSION: EA103805
RECORD_TITLE: 4-Formylaminoantipyrine; 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 1038
CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O2
CH$EXACT_MASS: 231.1008
CH$SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS 1672-58-8
CH$LINK: PUBCHEM CID:72666
CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65525
AC$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 232.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
MS$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)}
  53.0387 1 C4H5+ 53.0386 2.89
  56.0495 1 C3H6N+ 56.0495 0.26
  58.0651 1 C3H8N+ 58.0651 0.07
  68.0494 1 C4H6N+ 68.0495 -1.26
  77.0386 1 C6H5+ 77.0386 0.3
  83.0605 1 C4H7N2+ 83.0604 0.91
  85.0761 1 C4H9N2+ 85.076 0.53
  94.0651 1 C6H8N+ 94.0651 0.15
  95.0489 1 C6H7O+ 95.0491 -3.06
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0447 1 C6H5N2+ 105.0447 -0.23
  111.0548 1 C5H7N2O+ 111.0553 -4.68
  118.0652 1 C8H8N+ 118.0651 0.97
  128.0493 1 C9H6N+ 128.0495 -1.68
  130.065 1 C9H8N+ 130.0651 -1.04
  145.0761 1 C9H9N2+ 145.076 0.38
  146.0599 1 C9H8NO+ 146.06 -0.82
  158.0603 1 C10H8NO+ 158.06 1.39
  159.0916 1 C10H11N2+ 159.0917 -0.41
  171.0912 1 C11H11N2+ 171.0917 -2.72
  173.0711 1 C10H9N2O+ 173.0709 0.93
  187.0868 1 C11H11N2O+ 187.0866 1.18
  189.0899 1 C10H11N3O+ 189.0897 1.15
  199.074 1 C11H9N3O+ 199.074 -0.12
  204.1133 1 C11H14N3O+ 204.1131 0.64
  214.0975 1 C12H12N3O+ 214.0975 0.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0387 15247.8 10
  56.0495 865395 605
  58.0651 27224.8 19
  68.0494 18695.9 13
  77.0386 221983.9 155
  83.0605 1119823.2 783
  85.0761 75612.6 52
  94.0651 264882.2 185
  95.0489 16948.7 11
  104.0495 1427134 999
  105.0447 58621.8 41
  111.0548 18077.8 12
  118.0652 29663.4 20
  128.0493 10649 7
  130.065 22951.1 16
  145.0761 49335.9 34
  146.0599 95330.8 66
  158.0603 21557.1 15
  159.0916 173413.6 121
  171.0912 8091.3 5
  173.0711 26114.3 18
  187.0868 55381.9 38
  189.0899 33877.6 23
  199.074 19506.5 13
  204.1133 75683.2 52
  214.0975 112394.3 78
