ACCESSION: EA103812
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  53.0386 1 C4H5+ 53.0386 -0.31
  56.0495 1 C3H6N+ 56.0495 0.44
  58.0651 1 C3H8N+ 58.0651 -0.1
  68.0494 1 C4H6N+ 68.0495 -0.38
  77.0386 1 C6H5+ 77.0386 0.43
  81.0335 1 C5H5O+ 81.0335 0.48
  83.0604 1 C4H7N2+ 83.0604 0.67
  85.0761 1 C4H9N2+ 85.076 0.53
  92.0494 1 C6H6N+ 92.0495 -0.39
  94.0651 1 C6H8N+ 94.0651 0.15
  95.0492 1 C6H7O+ 95.0491 0.72
  104.0495 1 C7H6N+ 104.0495 0.52
  105.0447 1 C6H5N2+ 105.0447 0.24
  118.0651 1 C8H8N+ 118.0651 -0.3
  128.0495 1 C9H6N+ 128.0495 0.11
  130.0653 1 C9H8N+ 130.0651 1.19
  132.0445 1 C8H6NO+ 132.0444 0.76
  132.0806 1 C9H10N+ 132.0808 -1.03
  145.0761 1 C9H9N2+ 145.076 0.24
  146.06 1 C9H8NO+ 146.06 0.07
  159.0918 1 C10H11N2+ 159.0917 0.54
  172.0635 1 C10H8N2O+ 172.0631 2.07
  189.0896 1 C10H11N3O+ 189.0897 -0.34
  199.0736 1 C11H9N3O+ 199.074 -2.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0386 26672.5 39
  56.0495 580757 867
  58.0651 20806.4 31
  68.0494 8665.9 12
  77.0386 287431.6 429
  81.0335 6640.2 9
  83.0604 669036.8 999
  85.0761 21317.9 31
  92.0494 4455 6
  94.0651 185557.2 277
  95.0492 31062.3 46
  104.0495 588501.7 878
  105.0447 81725 122
  118.0651 20514.2 30
  128.0495 17810.4 26
  130.0653 15302.5 22
  132.0445 6971.3 10
  132.0806 10346.6 15
  145.0761 20926.7 31
  146.06 38895.2 58
  159.0918 46443.1 69
  172.0635 3904.1 5
  189.0896 12930.9 19
  199.0736 7119 10
