ACCESSION: MSBNK-Eawag-EA033801
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 35%; 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 338

CH$NAME: Antipyrine
CH$NAME: Phenazone
CH$NAME: 1,5-dimethyl-2-phenyl-3-pyrazolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0950
CH$SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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$SPLASH: splash10-001a-0900000000-94d2c7fe629bedc897b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.3
  96.0443 C5H6NO+ 1 96.0444 -0.42
  104.0494 C7H6N+ 1 104.0495 -0.53
  111.0552 C5H7N2O+ 1 111.0553 -0.62
  117.0575 C8H7N+ 1 117.0573 2.04
  117.0696 C9H9+ 1 117.0699 -2.79
  118.065 C8H8N+ 1 118.0651 -0.64
  120.0807 C8H10N+ 1 120.0808 -0.46
  129.0696 C10H9+ 1 129.0699 -1.83
  130.0651 C9H8N+ 1 130.0651 -0.12
  131.0729 C9H9N+ 1 131.073 -0.39
  132.0807 C9H10N+ 1 132.0808 -0.57
  133.076 C8H9N2+ 1 133.076 0.04
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0652 C10H9O+ 1 145.0648 2.75
  145.0886 C10H11N+ 1 145.0886 -0.01
  146.0839 C9H10N2+ 1 146.0838 0.14
  146.0963 C10H12N+ 1 146.0964 -1.13
  147.0917 C9H11N2+ 1 147.0917 0.38
  148.0755 C9H10NO+ 1 148.0757 -1.56
  158.0598 C10H8NO+ 1 158.06 -1.39
  161.1073 C10H13N2+ 1 161.1073 -0.03
  162.0916 C10H12NO+ 1 162.0913 1.66
  172.0756 C11H10NO+ 1 172.0757 -0.41
  174.0787 C10H10N2O+ 1 174.0788 -0.37
  189.1022 C11H13N2O+ 1 189.1022 -0.26
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.065 47604.3 10
  96.0443 48214.2 10
  104.0494 107621.3 22
  111.0552 96346.4 20
  117.0575 53173.2 11
  117.0696 73997.9 15
  118.065 478675.7 102
  120.0807 446744.5 95
  129.0696 66930.2 14
  130.0651 681917 145
  131.0729 1985032.2 423
  132.0807 445259.9 94
  133.076 209894.6 44
  144.0807 1643432.8 350
  145.0652 144133.3 30
  145.0886 50394.7 10
  146.0839 1129645.8 240
  146.0963 1153049.9 245
  147.0917 1120890.6 239
  148.0755 256399 54
  158.0598 90120.1 19
  161.1073 1741619.6 371
  162.0916 72043.4 15
  172.0756 705822.8 150
  174.0787 625275.5 133
  189.1022 4682973.2 999
//