ACCESSION: EA015712
RECORD_TITLE: Atraton; 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 157
CH$NAME: Atraton
CH$NAME: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17N5O
CH$EXACT_MASS: 211.1428
CH$SMILES: COc1nc(NCC)nc(NC(C)C)n1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1610-17-9
CH$LINK: PUBCHEM CID:15359
CH$LINK: INCHIKEY PXWUKZGIHQRDHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14620
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.1507
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$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)}
  57.0447 1 C2H5N2+ 57.0447 -1.13
  58.0287 1 C2H4NO+ 58.0287 -0.69
  68.0243 1 C2H2N3+ 68.0243 -0.35
  69.0083 1 C2HN2O+ 69.0083 -0.28
  71.0603 1 C3H7N2+ 71.0604 -0.35
  75.0553 1 C2H7N2O+ 75.0553 -0.12
  82.0399 1 C3H4N3+ 82.04 -0.77
  83.024 1 C3H3N2O+ 83.024 0.61
  85.0509 1 C2H5N4+ 85.0509 -0.15
  85.076 1 C4H9N2+ 85.076 -0.17
  86.0349 1 C2H4N3O+ 86.0349 0.14
  96.0556 1 C4H6N3+ 96.0556 -0.25
  97.0397 1 C4H5N2O+ 97.0396 0.21
  99.0666 1 C3H7N4+ 99.0665 0.28
  100.0506 1 C3H6N3O+ 100.0505 0.12
  113.0822 1 C4H9N4+ 113.0822 0.42
  114.0662 1 C4H8N3O+ 114.0662 0.01
  128.0818 1 C5H10N3O+ 128.0818 -0.14
  138.0774 1 C5H8N5+ 138.0774 -0.08
  142.0723 1 C4H8N5O+ 142.0723 -0.33
  168.0883 1 C6H10N5O+ 168.088 1.69
  170.1036 1 C6H12N5O+ 170.1036 -0.51
  212.1502 1 C9H18N5O+ 212.1506 -1.92
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0447 2072765.3 142
  58.0287 331181.6 22
  68.0243 4633262.1 318
  69.0083 4218746.9 290
  71.0603 1381180.1 95
  75.0553 3574987.2 246
  82.0399 168093.6 11
  83.024 504887.6 34
  85.0509 132459.2 9
  85.076 1592144.7 109
  86.0349 2407357.7 165
  96.0556 3748825.7 258
  97.0397 1228866.5 84
  99.0666 277847.1 19
  100.0506 10245640.4 705
  113.0822 207369.7 14
  114.0662 3603221 248
  128.0818 3266022 224
  138.0774 781414.6 53
  142.0723 4768282.3 328
  168.0883 192183.5 13
  170.1036 14510622.5 999
  212.1502 717383 49
